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Compound Detail

CHEMBL503229

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CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503229
Phase Preclinical
Structure Type BOTH
InChI Key RVKSMTBVJXMWFD-LKXMEDRNSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1593.8
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C77H104N22O16
MW 1593.82

Activity Summary

EC50 8 meas. best 8.85
IC50 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocyte-stimulating hormone receptor
CHEMBL3795
 IC50 9.3 9.3 0.5 2
Melanocortin receptor 4
CHEMBL259
 IC50 8.92 8.92 1.2 2
Melanocortin receptor 4
CHEMBL259
 EC50 8.85 8.85 1.4 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 8.82 8.82 1.5 2
Melanocortin receptor 5
CHEMBL4608
 EC50 8.72 8.72 1.9 2
Melanocortin receptor 3
CHEMBL4644
 EC50 8.7 8.7 2.0 2
Melanocortin receptor 3
CHEMBL4644
 IC50 8.7 8.7 2.0 2
Melanocortin receptor 5
CHEMBL4608
 IC50 8.62 8.62 2.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocyte-stimulating hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC1R expressed in HEK293... 19473029
Melanocyte-stimulating hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells a... 29094944
Melanocortin receptor 4 IC50 = 1.2 nM 8.92 Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293... 19473029
Melanocortin receptor 4 IC50 = 1.2 nM 8.92 Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells a... 29094944
Melanocortin receptor 4 EC50 = 1.4 nM 8.85 Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation... 19473029
Melanocortin receptor 4 EC50 = 1.4 nM 8.85 Agonist activity at human MC4R expressed in HEK293 cells assessed as induction o... 29094944
Melanocyte-stimulating hormone receptor EC50 = 1.5 nM 8.82 Agonist activity at human MC1R expressed in HEK293 cells assessed as stimulation... 19473029
Melanocyte-stimulating hormone receptor EC50 = 1.5 nM 8.82 Agonist activity at human MC1R expressed in HEK293 cells assessed as induction o... 29094944
Melanocortin receptor 5 EC50 = 1.9 nM 8.72 Agonist activity at human MC5R expressed in HEK293 cells assessed as stimulation... 19473029
Melanocortin receptor 5 EC50 = 1.9 nM 8.72 Agonist activity at human MC5R expressed in HEK293 cells assessed as induction o... 29094944
Melanocortin receptor 3 EC50 = 2.0 nM 8.7 Agonist activity at human MC3R expressed in HEK293 cells assessed as stimulation... 19473029
Melanocortin receptor 3 EC50 = 2.0 nM 8.7 Agonist activity at human MC3R expressed in HEK293 cells assessed as induction o... 29094944
Melanocortin receptor 3 IC50 = 2.0 nM 8.7 Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC3R expressed in HEK293... 19473029
Melanocortin receptor 3 IC50 = 2.0 nM 8.7 Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells a... 29094944
Melanocortin receptor 5 IC50 = 2.4 nM 8.62 Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC5R expressed in HEK293... 19473029
Melanocortin receptor 5 IC50 = 2.4 nM 8.62 Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells a... 29094944

Literature References

PubMed DOI Target Context # Activities
29094944 10.1021/acs.jmedchem.7b01295 Melanocyte-stimulating hormone receptor 4
29094944 10.1021/acs.jmedchem.7b01295 Melanocortin receptor 3 4
29094944 10.1021/acs.jmedchem.7b01295 Melanocortin receptor 4 4
29094944 10.1021/acs.jmedchem.7b01295 Melanocortin receptor 5 4
19473029 10.1021/jm801300c Melanocortin receptor 3 3
19473029 10.1021/jm801300c Melanocortin receptor 4 3
19473029 10.1021/jm801300c Melanocortin receptor 5 3
19473029 10.1021/jm801300c Melanocyte-stimulating hormone receptor 3

Data from ChEMBL 36 via Core Engine