CHEMBL4094033


SMILES CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey BMHLIYLAFZGSSP-BHWHDRDASA-N

Chemical properties

Hydrogen bond acceptors 23
Hydrogen bond donors 20
Rotatable bonds 39
Molecular weight (Da) 1704.9

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
apelin APJ Human Apelin A pKi 9.82 9.82 9.82 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
apelin APJ Human Apelin A pEC50 7.24 7.83 8.89 ChEMBL