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Compound Detail

CHEMBL380691

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CN(C)[C@H]1C[C@@H](C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380691
Phase Preclinical
Structure Type MOL
InChI Key VWUNGIMUSCQDHS-UODIDJSMSA-N
1
Targets
20
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

498.1
MW (Da)
5.24
ALogP
5
HBA
0
HBD
54.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40ClN5O
MW 498.12
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.71

Activity Summary

EC50 10 meas. best 8.99
Ki 10 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 8.99 7.32 1.0 10
Melanocortin receptor 4
CHEMBL259
 Ki 6.94 6.168 114.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 1.02 nM 8.99 Agonist activity at the mutant MC4R F184A expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 EC50 = 6.6 nM 8.18 Agonist activity at the mutant MC4R Y268F expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 EC50 = 9.5 nM 8.02 Agonist activity at the human wild type MC4R expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 EC50 = 10.0 nM 8.0 Agonist activity at the mutant MC4R Y287F expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 EC50 = 33.0 nM 7.48 Agonist activity at the mutant MC4R Y268A expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 EC50 = 53.0 nM 7.28 Agonist activity at the mutant MC4R I125A expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 EC50 = 90.0 nM 7.05 Agonist activity at the mutant MC4R F184L expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 Ki = 114.0 nM 6.94 Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 260.0 nM 6.58 Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 275.0 nM 6.56 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 305.0 nM 6.52 Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK29... 16451057
Melanocortin receptor 4 EC50 = 418.0 nM 6.38 Agonist activity at the mutant MC4R Y287A expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 Ki = 890.0 nM 6.05 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 c... 16451057
Melanocortin receptor 4 EC50 = 1000.0 nM 6.0 Agonist activity at the mutant MC4R I291A expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 Ki = 1020.0 nM 5.99 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 1110.0 nM 5.96 Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 1250.0 nM 5.9 Displacement of [125I]NDP-alpha-MSH from mutant MC4R I125A expressed in HEK293 c... 16451057
Melanocortin receptor 4 EC50 = 1520.0 nM 5.82 Agonist activity at the mutant MC4R I129A expressed in HEK293 cells by cAMP accu... 16451057
Melanocortin receptor 4 Ki = 2120.0 nM 5.67 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 3100.0 nM 5.51 Displacement of [125I]NDP-alpha-MSH from mutant MC4R I129A expressed in HEK293 c... 16451057

Literature References

PubMed DOI Target Context # Activities
16451057 10.1021/jm050780s Melanocortin receptor 4 30

Data from ChEMBL 36 via Core Engine