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Compound Detail

CHEMBL184084

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Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184084
Phase Preclinical
Structure Type MOL
InChI Key KXSHHMIQRGVCEY-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
4.21
ALogP
6
HBA
1
HBD
66.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N4O3
MW 474.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.87

Activity Summary

IC50 8 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 8.64 7.8371 2.3 7
Unchecked
CHEMBL612545
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 2.3 nM 8.64 Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-ce... 16134937
Melanin-concentrating hormone receptor 1 IC50 = 2.3 nM 8.64 Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC a... 16289819
Melanin-concentrating hormone receptor 1 IC50 = 25.0 nM 7.6 Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 ce... 16134937
Melanin-concentrating hormone receptor 1 IC50 = 25.0 nM 7.6 Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell ... 16289819
Melanin-concentrating hormone receptor 1 IC50 = 29.0 nM 7.54 Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells 16134937
Melanin-concentrating hormone receptor 1 IC50 = 29.0 nM 7.54 Inhibition of human MCH1 receptor by SPA assay 16289819
Unchecked IC50 = 36.0 nM 7.44 Inhibitory activity against Melanin-concentrating hormone receptor 1 15225734
Melanin-concentrating hormone receptor 1 IC50 = 50.0 nM 7.3 Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell ... 22487182

Literature References

PubMed DOI Target Context # Activities
16134937 10.1021/jm050103y Melanin-concentrating hormone receptor 1 3
16289819 10.1016/j.bmcl.2005.10.066 Melanin-concentrating hormone receptor 1 3
15225734 10.1016/j.bmcl.2004.05.051 Unchecked 1
16134937 10.1021/jm050103y No relevant target 1
22487182 10.1016/j.bmcl.2012.03.050 Melanin-concentrating hormone receptor 1 1

Data from ChEMBL 36 via Core Engine