CHEMBL1221512


SMILES CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey PGOKBMWPBDRDGN-IBXSQZDTSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 18
Molecular weight (Da) 559.3

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
NK2 NK2R Human Tachykinin A pKi 6.27 6.27 6.27 ChEMBL
MC5 MC5R Human Melanocortin A pKi 6.94 6.94 6.94 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 6.34 6.34 6.34 ChEMBL
MC3 MC3R Human Melanocortin A pKi 5.53 5.53 5.53 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 6.79 6.79 6.79 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 5.9 5.9 5.9 ChEMBL
D3 DRD3 Human Dopamine A pKi 8.02 8.02 8.02 ChEMBL
D2 DRD2 Human Dopamine A pKi 7.28 7.28 7.28 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK2 NK2R Human Tachykinin A pIC50 5.79 5.79 5.79 ChEMBL
MC5 MC5R Human Melanocortin A pIC50 6.91 6.91 6.91 ChEMBL
α2C ADA2C Human Adrenoceptors A pIC50 5.5 5.5 5.5 ChEMBL
MC3 MC3R Human Melanocortin A pIC50 5.47 5.47 5.47 ChEMBL
α2A ADA2A Human Adrenoceptors A pIC50 6.37 6.37 6.37 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pIC50 5.45 5.45 5.45 ChEMBL
D3 DRD3 Human Dopamine A pIC50 7.55 7.55 7.55 ChEMBL
D2 DRD2 Human Dopamine A pIC50 6.8 6.8 6.8 ChEMBL