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Compound Detail

CHEMBL390130

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NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390130
Phase Preclinical
Structure Type MOL
InChI Key YEUMEJHOKABUMX-RUZDIDTESA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

540.1
MW (Da)
3.07
ALogP
6
HBA
3
HBD
90.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34ClN5O2S
MW 540.13
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.56

Activity Summary

Ki 6 meas. best 7.36
EC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 7.36 7.36 44.0 2
Melanocortin receptor 4
CHEMBL259
 EC50 6.24 6.24 580.0 1
Cell line
CHEMBL614840
 EC50 6.24 6.24 580.0 1
Melanocortin receptor 5
CHEMBL4608
 Ki 6.0 6.0 990.0 2
Melanocortin receptor 3
CHEMBL4644
 Ki 5.72 5.72 1900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 44.0 nM 7.36 Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... 15482933
Melanocortin receptor 4 Ki = 44.0 nM 7.36 Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells 15615531
Cell line EC50 = 580.0 nM 6.24 Effective concentration required for alpha-MSH stimulated cAMP production at 10 ... 15482933
Melanocortin receptor 4 EC50 = 580.0 nM 6.24 Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as sti... 15615531
Melanocortin receptor 5 Ki = 990.0 nM 6.0 Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cell... 15482933
Melanocortin receptor 5 Ki = 990.0 nM 6.0 Displacement of [125]NDP-MSH from human MC5 receptor expressed in HEK293 cells 15615531
Melanocortin receptor 3 Ki = 1900.0 nM 5.72 Binding affinity towards human melanocortin 3 receptor expressed in HEK 293 cell... 15482933
Melanocortin receptor 3 Ki = 1900.0 nM 5.72 Displacement of [125]NDP-MSH from human MC3receptor expressed in HEK293 cells 15615531

Literature References

PubMed DOI Target Context # Activities
15615531 10.1021/jm049278i Melanocortin receptor 4 3
15482933 10.1016/j.bmcl.2004.08.055 Cell line 2
15482933 10.1016/j.bmcl.2004.08.055 Melanocortin receptor 4 1
15482933 10.1016/j.bmcl.2004.08.055 Melanocyte-stimulating hormone receptor 1
15482933 10.1016/j.bmcl.2004.08.055 Melanocortin receptor 3 1
15482933 10.1016/j.bmcl.2004.08.055 Melanocortin receptor 5 1
15615531 10.1021/jm049278i Melanocyte-stimulating hormone receptor 1
15615531 10.1021/jm049278i Melanocortin receptor 3 1
15615531 10.1021/jm049278i Melanocortin receptor 5 1

Data from ChEMBL 36 via Core Engine