CHEMBL5179081


SMILES CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)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 QCXXYYAQEUNASC-MNUZRXMESA-N

Chemical properties

Hydrogen bond acceptors 36
Hydrogen bond donors 36
Rotatable bonds 45
Molecular weight (Da) 2788.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC1 MSHR Human Melanocortin A pKi 8.55 8.55 8.55 ChEMBL
MC3 MC3R Human Melanocortin A pKi 7.51 7.51 7.51 ChEMBL
MC4 MC4R Human Melanocortin A pKi 6.58 6.58 6.58 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MC1 MSHR Human Melanocortin A pEC50 9.62 9.62 9.62 ChEMBL
MC5 MC5R Human Melanocortin A pIC50 5.79 5.79 5.79 ChEMBL
MC3 MC3R Human Melanocortin A pEC50 9.02 9.02 9.02 ChEMBL
MC4 MC4R Human Melanocortin A pEC50 7.78 7.78 7.78 ChEMBL