BindingDB logo
myBDB logout

BDBM50079362 CHEMBL3417009::US9663465, 9

SMILES: COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1

InChI Key: InChIKey=FTRZTHFGTILUPE-UHFFFAOYSA-N

Data: 7 KI  5 IC50  1 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 13 hits for monomerid = 50079362   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.60n/an/an/an/an/an/an/an/a



Jining Medical University

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5-HT4R membrane in Tris buffer assessed as inhibitory constant measured after 60 mins by filter binding metho...


Eur J Med Chem 169: 200-223 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.076
More data for this
Ligand-Target Pair
HTR4


(GUINEA PIG)
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.60n/an/an/an/an/an/an/an/a



CERMN

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay


J Med Chem 58: 3172-87 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00115
BindingDB Entry DOI: 10.7270/Q2HQ41MH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
7.10n/an/an/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)


BindingDB Entry DOI: 10.7270/Q23J3G2W
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.5n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
10n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Agonist activity at 5-HT4R (unknown origin)


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
16n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
51n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human Jurkat cell membranes after 2 hrs by liquid scintillation counting method


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Jining Medical University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition by Ellman's meth...


Eur J Med Chem 169: 200-223 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.076
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 63n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)


BindingDB Entry DOI: 10.7270/Q23J3G2W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 11n/an/an/an/a



CERMN

Curated by ChEMBL


Assay Description
Activity at 5-HT4R (unknown origin) expressed in COS7 cells assessed as increase in sAPPalpha release


J Med Chem 58: 3172-87 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00115
BindingDB Entry DOI: 10.7270/Q2HQ41MH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



CERMN

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method


J Med Chem 58: 3172-87 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00115
BindingDB Entry DOI: 10.7270/Q2HQ41MH
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.53E+3n/an/an/an/an/an/a



CERMN

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method


J Med Chem 58: 3172-87 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00115
BindingDB Entry DOI: 10.7270/Q2HQ41MH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed type competitive inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition me...


Eur J Med Chem 158: 463-477 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.031
BindingDB Entry DOI: 10.7270/Q26H4M3Z
More data for this
Ligand-Target Pair