CHEMBL4128926


SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey KYIGOCCCBXRHNJ-MXVIHJGJSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Molecular weight (Da) 583.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
GAL2 GALR2 Human Galanin A pIC50 9.72 9.72 9.72 ChEMBL
5-HT5A 5HT5A Human 5-Hydroxytryptamine A pIC50 6.97 6.97 6.97 ChEMBL
NTS1 NTR1 Human Neurotensin A pIC50 9.6 9.6 9.6 ChEMBL
NK3 NK3R Human Tachykinin A pIC50 8.09 8.09 8.09 ChEMBL
CCR1 CCR1 Human Chemokine A pIC50 10.09 10.09 10.09 ChEMBL
VPAC1 VIPR1 Human VIP and PACAP B1 pIC50 9.33 9.33 9.33 ChEMBL
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pIC50 7.85 7.85 7.85 ChEMBL
MT1 MTR1A Human Melatonin A pIC50 9.77 9.77 9.77 ChEMBL
NK2 NK2R Human Tachykinin A pIC50 8.92 8.92 8.92 ChEMBL
CXCR2 CXCR2 Human Chemokine A pIC50 9.62 9.62 9.62 ChEMBL
Y2 NPY2R Human Neuropeptide Y A pIC50 9.55 9.55 9.55 ChEMBL
NOP OPRX Human Opioid A pIC50 9.01 9.01 9.01 ChEMBL
B2 BKRB2 Human Bradykinin A pIC50 7.68 7.68 7.68 ChEMBL
CCK1 CCKAR Human Cholecystokinin A pIC50 9.92 9.92 9.92 ChEMBL
ETA EDNRA Human Endothelin A pIC50 10.64 10.64 10.64 ChEMBL
Y1 NPY1R Human Neuropeptide Y A pIC50 9.89 9.89 9.89 ChEMBL
AT1 AGTR1 Human Angiotensin A pIC50 9.33 9.33 9.33 ChEMBL
V1A V1AR Human Vasopressin and oxytocin A pIC50 8.96 8.96 8.96 ChEMBL
H2 HRH2 Human Histamine A pIC50 6.85 6.85 6.85 ChEMBL
5-HT7 5HT7R Human 5-Hydroxytryptamine A pIC50 9.41 9.41 9.41 ChEMBL
β1 ADRB1 Human Adrenoceptors A pIC50 6.53 6.53 6.53 ChEMBL
H1 HRH1 Human Histamine A pIC50 8.77 8.77 8.77 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pIC50 9.14 9.14 9.14 ChEMBL
D1 DRD1 Human Dopamine A pIC50 9.68 9.68 9.68 ChEMBL
5-HT6 5HT6R Human 5-Hydroxytryptamine A pIC50 6.59 6.59 6.59 ChEMBL
MC4 MC4R Human Melanocortin A pIC50 9.68 9.68 9.68 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 8.49 8.49 8.49 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pIC50 7.32 7.32 7.32 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pIC50 7.75 7.75 7.75 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pIC50 9.19 9.19 9.19 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pIC50 9.37 9.37 9.37 ChEMBL
δ OPRD Human Opioid A pIC50 8.22 8.22 8.22 ChEMBL
A3 AA3R Human Adenosine A pIC50 9.77 9.77 9.77 ChEMBL
κ OPRK Human Opioid A pIC50 8.96 8.96 8.96 ChEMBL
A2A AA2AR Human Adenosine A pIC50 8.04 8.04 8.04 ChEMBL
A1 AA1R Human Adenosine A pIC50 9.21 9.21 9.21 ChEMBL
μ OPRM Human Opioid A pIC50 8.96 8.96 8.96 ChEMBL
D2 DRD2 Human Dopamine A pIC50 8.74 8.74 8.74 ChEMBL