CHEMBL4063111


SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey PTUWXCITCTWVNG-RMGWGXNZSA-N

Chemical properties

Hydrogen bond acceptors 21
Hydrogen bond donors 21
Rotatable bonds 20
Molecular weight (Da) 1679.8

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Sankey plot

Compound is not listed as a drug.

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC1 MSHR Human Melanocortin A pKi 6.31 6.31 6.31 ChEMBL
MC4 MC4R Human Melanocortin A pKi 4.85 4.85 4.85 ChEMBL
MC3 MC3R Human Melanocortin A pKi 4.61 4.61 4.61 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC1 MSHR Human Melanocortin A pEC50 7.53 7.53 7.53 ChEMBL
MC5 MC5R Human Melanocortin A pIC50 5.18 5.18 5.18 ChEMBL
MC4 MC4R Human Melanocortin A pEC50 5.08 5.65 6.22 ChEMBL
MC3 MC3R Human Melanocortin A pEC50 5.06 5.06 5.06 ChEMBL