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BDBM50362592 CHEMBL1938870

SMILES: OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br

InChI Key: InChIKey=UJEAABFSXKCSGI-UHFFFAOYSA-N

Data: 14 IC50

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 = 50362592   
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
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a 3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [I-14C] stearoyl CoA des...


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a 68n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in Sprague-Dawley rat Hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [I-14C] st...


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a 1n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human SCD-1


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a 3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat SCD-1


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a 3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mouse SCD-1


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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PubMed
n/an/a 68n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in rat hepatocytes expressing OATP


Bioorg Med Chem Lett 22: 623-7 (2011)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a>1.00E+8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human delta-5 desaturase activity expressed in human HEpG2 cells


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a>1.00E+8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat delta-6 desaturase activity expressed in human HEpG2 cells


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Homo sapiens)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a>1.00E+8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human delta6 desaturase activity expressed in human HEpG2 cells


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
PDB

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PubMed
n/an/a 5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in human Hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [I-14C] stearoyl CoA de...


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
PDB

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n/an/a 3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mouse SCD-1


Bioorg Med Chem Lett 22: 980-4 (2012)

More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
PDB

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n/an/a 1.07E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay


Bioorg Med Chem Lett 22: 623-7 (2011)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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n/an/a>1.00E+8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat delta-5 desaturase activity expressed in human HEpG2 cells


J Med Chem 54: 5082-96 (2011)

More data for this
Ligand-Target Pair