CHEMBL5207936


SMILES CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCOCCC(=O)O)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 WBTHAPYEEKFPSX-GFOHKEJPSA-N

Chemical properties

Hydrogen bond acceptors 33
Hydrogen bond donors 34
Rotatable bonds 50
Molecular weight (Da) 2547.2

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 9.2 9.2 9.2 ChEMBL
MC3 MC3R Human Melanocortin A pKi 7.45 7.45 7.45 ChEMBL
MC4 MC4R Human Melanocortin A pKi 6.78 6.78 6.78 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC1 MSHR Human Melanocortin A pEC50 10.05 10.05 10.05 ChEMBL
MC5 MC5R Human Melanocortin A pIC50 6.09 6.09 6.09 ChEMBL
MC3 MC3R Human Melanocortin A pEC50 9.22 9.22 9.22 ChEMBL
MC4 MC4R Human Melanocortin A pEC50 7.98 7.98 7.98 ChEMBL