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Compound Detail

CHEMBL186083

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

Basic Information

ChEMBL ID CHEMBL186083
Phase Preclinical
Structure Type MOL
InChI Key GRAFEEBFOIOLGS-AREMUKBSSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

554.2
MW (Da)
3.46
ALogP
6
HBA
3
HBD
90.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36ClN5O2S
MW 554.16
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.49

Activity Summary

Ki 9 meas. best 7.69
IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 7.69 7.6833 20.5 3
Cell line
CHEMBL614840
 IC50 7.05 7.05 90.0 1
Melanocortin receptor 5
CHEMBL4608
 Ki 6.0 6.0 1000.0 2
Melanocortin receptor 3
CHEMBL4644
 Ki 6.0 5.925 1000.0 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 5.89 5.89 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 20.5 nM 7.69 Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells 15615531
Melanocortin receptor 4 Ki = 21.0 nM 7.68 Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... 15482933
Melanocortin receptor 4 Ki = 21.0 nM 7.68 Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using ... 15863313
Cell line IC50 = 90.0 nM 7.05 Concentration required for inhibition of alpha-MSH stimulated cAMP production by... 15482933
Melanocortin receptor 3 Ki = 1000.0 nM 6.0 Binding affinity towards human melanocortin 3 receptor expressed in HEK 293 cell... 15482933
Melanocortin receptor 5 Ki = 1000.0 nM 6.0 Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cell... 15482933
Melanocortin receptor 5 Ki = 1000.0 nM 6.0 Displacement of [125]NDP-MSH from human MC5 receptor expressed in HEK293 cells 15615531
Melanocyte-stimulating hormone receptor Ki = 1300.0 nM 5.89 Binding affinity towards human melanocortin 1 receptor expressed in HEK 293 cell... 15482933
Melanocyte-stimulating hormone receptor Ki = 1300.0 nM 5.89 Displacement of [125]NDP-MSH from human MC1 receptor expressed in HEK293 cells 15615531
Melanocortin receptor 3 Ki = 1400.0 nM 5.85 Displacement of [125]NDP-MSH from human MC3receptor expressed in HEK293 cells 15615531

Literature References

PubMed DOI Target Context # Activities
15482933 10.1016/j.bmcl.2004.08.055 Cell line 2
15863313 10.1016/j.bmcl.2005.03.053 Melanocortin receptor 4 2
15615531 10.1021/jm049278i Melanocortin receptor 4 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 Melanocortin receptor 5 1
15615531 10.1021/jm049278i Melanocortin receptor 3 1
15615531 10.1021/jm049278i Melanocyte-stimulating hormone receptor 1

Data from ChEMBL 36 via Core Engine