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Compound Detail

CHEMBL211564

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CC(C)C[C@H](NC(=O)CN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211564
Phase Preclinical
Structure Type MOL
InChI Key JKCHNCUBXBYAJL-QHCPKHFHSA-N
3
Targets
8
Activities
2
Assay Types
14
PK Parameters
15
Publications
0
Known Names

Molecular Properties

573.5
MW (Da)
5.46
ALogP
4
HBA
2
HBD
78.7
PSA (Ų)
0.42
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33Cl2F3N4O2
MW 573.49
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -1.30

Activity Summary

Ki 6 meas. best 7.72
IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 7.72 7.72 19.0 2
Melanocortin receptor 5
CHEMBL4608
 Ki 6.3 6.3 500.0 2
Melanocortin receptor 3
CHEMBL4644
 Ki 5.92 5.92 1200.0 2
Melanocortin receptor 4
CHEMBL259
 IC50 5.89 5.89 1300.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3071.0 ng.hr.mL-1 Mus musculus
AUC 687.0 ng.hr.mL-1 Mus musculus
AUC 687.0 ng.hr.mL-1 Mus musculus
CL 26.9 mL.min-1.kg-1 Mus musculus
CL 26.9 mL.min-1.kg-1 Mus musculus
Cmax 200.53 nM Mus musculus
Cmax 200.53 nM Mus musculus
F 11.2 % Mus musculus
F 11.2 % Mus musculus
T1/2 3.8 hr Mus musculus
T1/2 3.8 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 2.0 hr Mus musculus
Vd 8.8 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 19.0 nM 7.72 Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells 16777413
Melanocortin receptor 4 Ki = 19.0 nM 7.72 Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells 17994683
Melanocortin receptor 5 Ki = 500.0 nM 6.3 Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells 16777413
Melanocortin receptor 5 Ki = 500.0 nM 6.3 Displacement of [125I]NDPMSH from human MC5R expressed in HEK293 cells 17994683
Melanocortin receptor 3 Ki = 1200.0 nM 5.92 Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells 16777413
Melanocortin receptor 3 Ki = 1200.0 nM 5.92 Displacement of [125I]NDPMSH from human MC3R expressed in HEK293 cells 17994683
Melanocortin receptor 4 IC50 = 1300.0 nM 5.89 Activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP production 16777413
Melanocortin receptor 4 IC50 = 1300.0 nM 5.89 Antagonist activity at human MC4R expressed in HEK293 cells assessed as inhibiti... 17994683

Literature References

PubMed DOI Target Context # Activities
16777413 10.1016/j.bmcl.2006.05.088 Mus musculus 12
17994683 10.1021/jm701137s Mus musculus 7
16777413 10.1016/j.bmcl.2006.05.088 Melanocortin receptor 4 2
17994683 10.1021/jm701137s Melanocortin receptor 4 2
17994683 10.1021/jm701137s Brain 2
17994683 10.1021/jm701137s Nucleic Acid 2
16777413 10.1016/j.bmcl.2006.05.088 No relevant target 1
16777413 10.1016/j.bmcl.2006.05.088 Melanocortin receptor 5 1
16777413 10.1016/j.bmcl.2006.05.088 Melanocortin receptor 3 1
16777413 10.1016/j.bmcl.2006.05.088 Melanocyte-stimulating hormone receptor 1
16777413 10.1016/j.bmcl.2006.05.088 Melanocortin receptor (M4 and M5) 1
17994683 10.1021/jm701137s Melanocyte-stimulating hormone receptor 1
17994683 10.1021/jm701137s Melanocortin receptor 3 1
17994683 10.1021/jm701137s Melanocortin receptor 5 1
17994683 10.1021/jm701137s No relevant target 1

Data from ChEMBL 36 via Core Engine