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BDBM50237600 CHEMBL4071867

SMILES: [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1)C(=O)NC

InChI Key: InChIKey=QCISRXOREXVJGP-NEWQXWLQSA-N

Data: 3 KI  4 IC50  7 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50237600   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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9.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins be...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addi...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addi...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/an/an/a 550n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/a 163n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/a>10n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/an/an/a 239n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addit...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addit...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in rat striatum


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/an/an/a 740n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of mouse DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/a 5.06E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed as reduction in [3H]-norepinephrine uptake incubated for 22 mins by m...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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n/an/an/an/a 2.76E+3n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Enhancing of [125I]RTI-55 binding to mouse DAT expressed in HEK293 cells preincubated for 10 mins followed by radioligand addition measured after 90 ...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair