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Compound Detail

CHEMBL5972108

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Cc1ccc(C(C)(C)C)cc1-c1cc2cc(/C=C/C(=O)O)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5972108
Phase Preclinical
Structure Type MOL
InChI Key RGDCBTDUOQXZBC-JXMROGBWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
5.54
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO2
MW 333.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 26B1
CHEMBL3713687
 IC50 6.3 6.3 500.0 1
Cytochrome P450 26A1
CHEMBL5141
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 26B1 IC50 = 500.0 nM 6.3 Inhibitory Activities Assay: CYP26 inhibitory activities of various compounds. -
Cytochrome P450 26A1 IC50 = 9600.0 nM 5.02 Inhibitory Activities Assay: CYP26 inhibitory activities of various compounds. -

Data from ChEMBL 36 via Core Engine