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Compound Detail

CHEMBL267492

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CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267492
Phase Preclinical
Structure Type BOTH
InChI Key JUOTYAXVJMXIJJ-RTWQMTKCSA-N
1
Targets
20
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

1353.5
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C68H88N16O14
MW 1353.55

Activity Summary

IC50 10 meas. best 8.24
Ki 10 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 9.15 8.482 0.7 10
Melanocortin receptor 4
CHEMBL259
 IC50 8.24 7.565 5.8 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 0.71 nM 9.15 Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 0.92 nM 9.04 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 1.3 nM 8.89 Displacement of [125I]NDP-alpha-MSH from mutant MC4R I125A expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 1.5 nM 8.82 Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK29... 16451057
Melanocortin receptor 4 Ki = 1.7 nM 8.77 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 2.2 nM 8.66 Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 3.2 nM 8.49 Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 5.8 nM 8.24 Antagonist activity at the mutant MC4R I125A expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 IC50 = 8.8 nM 8.06 Antagonist activity at the mutant MC4R Y287F expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 IC50 = 11.0 nM 7.96 Antagonist activity at the mutant MC4R F184A expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 Ki = 14.0 nM 7.85 Displacement of [125I]NDP-alpha-MSH from mutant MC4R I129A expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 16.0 nM 7.8 Antagonist activity at the human wild type MC4R expressed in HEK293 cells by cAM... 16451057
Melanocortin receptor 4 IC50 = 17.0 nM 7.77 Antagonist activity at the mutant MC4R Y268F expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 IC50 = 18.0 nM 7.75 Antagonist activity at the mutant MC4R F184L expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 Ki = 18.0 nM 7.75 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 22.0 nM 7.66 Antagonist activity at the mutant MC4R I291A expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 Ki = 40.0 nM 7.4 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 121.0 nM 6.92 Antagonist activity at the mutant MC4R Y287A expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 IC50 = 131.0 nM 6.88 Antagonist activity at the mutant MC4R I125L expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 IC50 = 248.0 nM 6.61 Antagonist activity at the mutant MC4R Y268A expressed in HEK293 cells by cAMP a... 16451057

Literature References

PubMed DOI Target Context # Activities
16451057 10.1021/jm050780s Melanocortin receptor 4 20

Data from ChEMBL 36 via Core Engine