CHEMBL5185775


SMILES CCCC[C@@H]1NC(=O)[C@@H]2CSC/C(=N/OCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CSC[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 DELCPNBKVBHNSN-FKYWRXLASA-N

Chemical properties

Hydrogen bond acceptors 31
Hydrogen bond donors 33
Rotatable bonds 48
Molecular weight (Da) 2383.1

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 9.41 9.41 9.41 ChEMBL
MC3 MC3R Human Melanocortin A pKi 8.26 8.26 8.26 ChEMBL
MC4 MC4R Human Melanocortin A pKi 7.51 7.51 7.51 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC1 MSHR Human Melanocortin A pEC50 10.33 10.33 10.33 ChEMBL
MC5 MC5R Human Melanocortin A pIC50 6.67 6.67 6.67 ChEMBL
MC3 MC3R Human Melanocortin A pEC50 9.98 9.98 9.98 ChEMBL
MC4 MC4R Human Melanocortin A pEC50 8.52 8.52 8.52 ChEMBL