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Compound Detail

CHEMBL4798971

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CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798971
Phase Preclinical
Structure Type MOL
InChI Key AKHYEKNKKQDKLB-LHTYZOCXSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

1092.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C54H70FN15O9
MW 1092.25

Activity Summary

IC50 4 meas. best 7.45
Ki 4 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 10.82 10.82 0.0 2
Melanocortin receptor 3
CHEMBL4644
 Ki 10.49 10.49 0.0 2
Melanocortin receptor 4
CHEMBL259
 IC50 7.45 7.445 35.5 2
Melanocortin receptor 3
CHEMBL4644
 IC50 7.12 7.12 75.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 0.01514 nM 10.82 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293... 33190475
Melanocortin receptor 4 Ki = 0.015 nM 10.82 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293... 33190475
Melanocortin receptor 3 Ki = 0.03236 nM 10.49 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293... 33190475
Melanocortin receptor 3 Ki = 0.032 nM 10.49 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293... 33190475
Melanocortin receptor 4 IC50 = 35.48 nM 7.45 Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAM... 33190475
Melanocortin receptor 4 IC50 = 36.0 nM 7.44 Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAM... 33190475
Melanocortin receptor 3 IC50 = 75.86 nM 7.12 Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAM... 33190475
Melanocortin receptor 3 IC50 = 76.0 nM 7.12 Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAM... 33190475

Literature References

PubMed DOI Target Context # Activities
33190475 10.1021/acs.jmedchem.0c01620 Melanocortin receptor 3 4
33190475 10.1021/acs.jmedchem.0c01620 Melanocortin receptor 4 4
33190475 10.1021/acs.jmedchem.0c01620 Unchecked 2

Data from ChEMBL 36 via Core Engine