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Compound Detail

CHEMBL225795

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CC1(C)CCC(C)(C)c2cc(-c3ccc(/C=C/C(=O)O)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225795
Phase Preclinical
Structure Type MOL
InChI Key WCCFPGNGRCRLJN-KPKJPENVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.5
MW (Da)
5.80
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.72
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O2
MW 334.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.57

Activity Summary

IC50 2 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
F9
CHEMBL614296
 IC50 9.52 9.52 0.3 1
Trachea
CHEMBL613452
 IC50 9.49 9.49 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
F9 IC50 = 0.3 nM 9.52 Induction of terminal differentiation in mouse F9 cells assessed by measuring se... 17489579
Trachea IC50 = 0.32 nM 9.49 Reversal of keratinization in vitamin A-deficient hamster trachea after 10 days ... 17489579

Literature References

PubMed DOI Target Context # Activities
17489579 10.1021/jm0613323 Trachea 1
17489579 10.1021/jm0613323 F9 1
17489579 10.1021/jm0613323 Mus musculus 1

Data from ChEMBL 36 via Core Engine