CHEMBL5178164


SMILES CCCC[C@@H]1NC(=O)[C@@H]2CSc3c(F)c(F)c(c(F)c3F)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[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 KWTLWMHGSUOSHU-KHKKPXNASA-N

Chemical properties

Hydrogen bond acceptors 24
Hydrogen bond donors 32
Rotatable bonds 33
Molecular weight (Da) 2201.9

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 9.1 9.1 9.1 ChEMBL
MC3 MC3R Human Melanocortin A pKi 7.93 7.93 7.93 ChEMBL
MC4 MC4R Human Melanocortin A pKi 7.34 7.34 7.34 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC1 MSHR Human Melanocortin A pEC50 9.91 9.91 9.91 ChEMBL
MC5 MC5R Human Melanocortin A pIC50 6.72 6.72 6.72 ChEMBL
MC3 MC3R Human Melanocortin A pEC50 9.56 9.56 9.56 ChEMBL
MC4 MC4R Human Melanocortin A pEC50 8.45 8.45 8.45 ChEMBL