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Compound Detail

CHEMBL175993

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CN(C)CCC(CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175993
Phase Preclinical
Structure Type MOL
InChI Key PLAWERWMNWXUJO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
5.36
ALogP
3
HBA
2
HBD
68.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F2N4O
MW 448.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 9.06
Ki 1 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 9.06 9.06 0.9 1
Melanin-concentrating hormone receptor 1
CHEMBL344
 Ki 9.06 9.06 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 0.88 nM 9.06 Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... 31678007
Melanin-concentrating hormone receptor 1 Ki = 0.88 nM 9.06 Inhibitory constant towards Human melanin-concentrating hormone receptor 15953726

Literature References

PubMed DOI Target Context # Activities
15953726 10.1016/j.bmcl.2005.05.039 Melanin-concentrating hormone receptor 1 1
31678007 10.1016/j.bmcl.2019.126741 Melanin-concentrating hormone receptor 1 1

Data from ChEMBL 36 via Core Engine