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Compound Detail

CHEMBL4776340

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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]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3cccc4ccccc34)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776340
Phase Preclinical
Structure Type MOL
InChI Key AETQUGIIFBPWMW-YJLRWSCOSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

1150.4
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H75N15O9
MW 1150.36

Activity Summary

EC50 4 meas. best 7.11
Ki 4 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 9.11 9.11 0.8 2
Melanocortin receptor 3
CHEMBL4644
 Ki 8.49 8.49 3.2 2
Melanocortin receptor 3
CHEMBL4644
 EC50 7.11 7.11 77.0 2
Melanocortin receptor 4
CHEMBL259
 EC50 6.43 6.43 371.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 0.7762 nM 9.11 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293... 33190475
Melanocortin receptor 4 Ki = 0.769 nM 9.11 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293... 33190475
Melanocortin receptor 3 Ki = 3.236 nM 8.49 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293... 33190475
Melanocortin receptor 3 Ki = 3.251 nM 8.49 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293... 33190475
Melanocortin receptor 3 EC50 = 77.62 nM 7.11 Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22... 33190475
Melanocortin receptor 3 EC50 = 77.0 nM 7.11 Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22... 33190475
Melanocortin receptor 4 EC50 = 371.54 nM 6.43 Agonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22... 33190475
Melanocortin receptor 4 EC50 = 374.0 nM 6.43 Agonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22... 33190475

Literature References

PubMed DOI Target Context # Activities
33190475 10.1021/acs.jmedchem.0c01620 Melanocortin receptor 3 5
33190475 10.1021/acs.jmedchem.0c01620 Melanocortin receptor 4 5
33190475 10.1021/acs.jmedchem.0c01620 Unchecked 3

Data from ChEMBL 36 via Core Engine