CHEMBL4281479


SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey SSJGXNSABQPEKM-SBUIBGKBSA-N

Chemical properties

Hydrogen bond acceptors 59
Hydrogen bond donors 63
Rotatable bonds 134
Molecular weight (Da) 4308.2

Drug properties

Molecular type Unknown
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
Y4 NPY4R Human Neuropeptide Y A pKi 9.1 9.1 9.1 ChEMBL
Y5 NPY5R Human Neuropeptide Y A pKi 9.3 9.3 9.3 ChEMBL
Y2 NPY2R Human Neuropeptide Y A pKi 9.6 9.6 9.6 ChEMBL
Y1 NPY1R Human Neuropeptide Y A pKi 9.89 9.89 9.9 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
Y4 NPY4R Mouse Neuropeptide Y A pEC50 6.1 6.1 6.1 ChEMBL
Y5 NPY5R Mouse Neuropeptide Y A pEC50 9.3 9.3 9.3 ChEMBL
Y4 NPY4R Human Neuropeptide Y A pEC50 8.4 8.4 8.4 ChEMBL
Y5 NPY5R Human Neuropeptide Y A pEC50 8.8 8.8 8.8 ChEMBL
Y2 NPY2R Human Neuropeptide Y A pEC50 9.1 9.1 9.1 ChEMBL
Y1 NPY1R Human Neuropeptide Y A pEC50 10.0 10.0 10.0 ChEMBL
Y1 NPY1R Human Neuropeptide Y A pIC50 7.92 7.92 7.92 ChEMBL