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Compound Detail

CHEMBL183434

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NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183434
Phase Preclinical
Structure Type MOL
InChI Key MJWHBKTUULEGMJ-KAYWLYCHSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

532.1
MW (Da)
2.89
ALogP
5
HBA
3
HBD
90.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34ClN5O2
MW 532.09
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.71

Activity Summary

Ki 7 meas. best 7.57
EC50 2 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 7.57 7.57 27.0 1
Melanocortin receptor 3
CHEMBL4644
 Ki 7.48 7.48 33.0 1
Melanocortin receptor 4
CHEMBL259
 EC50 6.56 6.305 274.0 2
Melanocortin receptor 4
CHEMBL259
 Ki 6.42 6.42 380.0 3
Melanocortin receptor 5
CHEMBL4608
 Ki 5.64 5.64 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocyte-stimulating hormone receptor Ki = 27.0 nM 7.57 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 ... 15357964
Melanocortin receptor 3 Ki = 33.0 nM 7.48 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 ... 15357964
Melanocortin receptor 4 EC50 = 274.0 nM 6.56 Effective concentration against cAMP release in CHO cells expressing human melan... 15357964
Melanocortin receptor 4 Ki = 380.0 nM 6.42 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 ... 15357964
Melanocortin receptor 4 Ki = 380.0 nM 6.42 Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells 15615531
Melanocortin receptor 4 Ki = 380.0 nM 6.42 Binding affinity to human MC4 receptor 18682322
Melanocortin receptor 4 EC50 = 890.0 nM 6.05 Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as sti... 15615531
Melanocortin receptor 5 Ki = 2300.0 nM 5.64 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 ... 15357964
Melanocortin receptor 5 Ki = 2300.0 nM 5.64 Displacement of [125]NDP-MSH from human MC5 receptor expressed in HEK293 cells 15615531

Literature References

PubMed DOI Target Context # Activities
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 4 3
15615531 10.1021/jm049278i Melanocortin receptor 4 3
15357964 10.1016/j.bmcl.2004.06.059 Melanocyte-stimulating hormone receptor 1
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 3 1
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 5 1
15615531 10.1021/jm049278i Melanocortin receptor 5 1
15615531 10.1021/jm049278i Melanocyte-stimulating hormone receptor 1
15615531 10.1021/jm049278i Melanocortin receptor 3 1
18682322 10.1016/j.bmcl.2008.07.076 Melanocortin receptor 4 1

Data from ChEMBL 36 via Core Engine