SSR240612


SMILES COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](c1ccc2c(c1)OCO2)CC(=O)N[C@@H](C(=O)N(C(C)C)C)Cc1ccc(cc1)CN1[C@H](C)CCC[C@@H]1C
InChIKey QGWIQIAWOCJRPI-WSCVWKGISA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 14
Molecular weight (Da) 756.4

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
B1 BKRB1 Human Bradykinin A pKi 9.1 9.15 9.2 Guide to Pharmacology
α2C ADA2C Human Adrenoceptors A pKi 5.9 5.9 5.9 ChEMBL
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 6.08 6.08 6.08 ChEMBL
H3 HRH3 Human Histamine A pKi 6.19 6.19 6.19 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 6.28 6.28 6.28 ChEMBL
κ OPRK Human Opioid A pKi 6.71 6.71 6.71 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
GPR183 GP183 Human Orphan A pIC50 5.28 5.28 5.28 ChEMBL
CX3CR1 CX3C1 Human Chemokine A pIC50 5.67 5.67 5.67 ChEMBL
GPR35 GPR35 Human Orphan A pIC50 5.33 5.33 5.33 ChEMBL
GPR119 GP119 Human GPR18, GPR55 and GPR119 A pIC50 5.05 5.05 5.05 ChEMBL
C5a1 C5AR1 Human Complement peptide A pIC50 5.22 5.22 5.22 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pIC50 5.26 5.26 5.26 ChEMBL
apelin APJ Human Apelin A pIC50 5.26 5.26 5.26 ChEMBL
GLP-1 GLP1R Human Glucagon B1 pIC50 5.29 5.29 5.29 ChEMBL
FPR1 FPR1 Human Formylpeptide A pIC50 5.04 5.04 5.04 ChEMBL
S1P1 S1PR1 Human Lysophospholipid (S1P) A pIC50 5.47 5.47 5.47 ChEMBL
ADGRF1 AGRF1 Human ADGRF B2 pIC50 5.3 5.3 5.3 ChEMBL