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Compound Detail

CHEMBL36878

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Cc1c(-c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc2cc(C(=O)O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36878
Phase Preclinical
Structure Type MOL
InChI Key OEDPNFGTEWYFTG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
6.86
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O2
MW 372.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.42

Activity Summary

IC50 2 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trachea
CHEMBL613452
 IC50 10.1 10.1 0.1 1
F9
CHEMBL614296
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trachea IC50 = 0.08 nM 10.1 Reversal of keratinization in vitamin A-deficient hamster trachea after 10 days ... 17489579
F9 IC50 = 3.0 nM 8.52 Induction of terminal differentiation in mouse F9 cells assessed by measuring se... 17489579

Literature References

PubMed DOI Target Context # Activities
2738885 10.1021/jm00127a018 Unchecked 3
2738885 10.1021/jm00127a018 Oryctolagus cuniculus 3
2738885 10.1021/jm00127a018 F9 2
2738885 10.1021/jm00127a018 Ornithine decarboxylase 1
2738885 10.1021/jm00127a018 NON-PROTEIN TARGET 1
2738885 10.1021/jm00127a018 Cellular retinoic acid-binding protein 1 1
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