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Compound Detail

CHEMBL225121

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CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1n1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225121
Phase Preclinical
Structure Type MOL
InChI Key JHEWGPADVYIQFU-ANIBCWGFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
6.91
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N3O2
MW 457.62
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.81

Activity Summary

IC50 1 meas. best 7.12
Ki 1 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.11 9.11 0.8 1
Unchecked
CHEMBL612545
 IC50 7.12 7.12 76.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.78 nM 9.11 Inhibition of ATRA hydroxylase in Syrian golden hamster liver microsome assessed... 15615521
Unchecked IC50 = 76.67 nM 7.12 Inhibition of ATRA hydroxylase in Syrian golden hamster liver microsome assessed... 15615521

Literature References

PubMed DOI Target Context # Activities
15615521 10.1021/jm0401457 Cytochrome P450 26A1 3
25634130 10.1021/jm501792c NON-PROTEIN TARGET 3
15615521 10.1021/jm0401457 Unchecked 2
25634130 10.1021/jm501792c MDA-MB-231 1
25634130 10.1021/jm501792c MCF7 1
25634130 10.1021/jm501792c MDA-MB-468 1
25634130 10.1021/jm501792c LNCaP 1

Data from ChEMBL 36 via Core Engine