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Compound Detail

CHEMBL193473

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Cc1cc(N2CCCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12

Basic Information

ChEMBL ID CHEMBL193473
Phase Preclinical
Structure Type MOL
InChI Key RFQAEWCPAAHVMT-BJMVGYQFSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
4.89
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N4O2
MW 470.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 4 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
IC50 8.21 7.68 6.1 3
5-hydroxytryptamine receptor 2C
CHEMBL225
IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16134937 10.1021/jm050103y Melanin-concentrating hormone receptor 1 3
16134937 10.1021/jm050103y 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine