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Compound Detail

CHEMBL4560915

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CC1=C(C#N)C(CC(C)C)C(C(=O)Nc2ccccc2C)=C(C)N1

Basic Information

ChEMBL ID CHEMBL4560915
Phase Preclinical
Structure Type MOL
InChI Key RJCWVOBTJLGEPJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
4.27
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O
MW 323.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.18

Activity Summary

EC50 2 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 3
CHEMBL5201
EC50 6.42 6.42 380.2 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
32141297 10.1021/acs.jmedchem.9b02036 Free fatty acid receptor 3 2

Data from ChEMBL 36 via Core Engine