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Compound Detail

CHEMBL96829

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C/C(=C\c1ccc(C(=O)O)o1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96829
Phase Preclinical
Structure Type MOL
InChI Key CCORXZBJYDJXFA-SDNWHVSQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
6.20
ALogP
2
HBA
1
HBD
50.4
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 C23H28O3
MW 352.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.24

Activity Summary

EC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.23 6.23 592.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 592.0 nM 6.23 Transcriptional activation of Retinoid X receptor RXR alpha 7636843

Literature References

PubMed DOI Target Context # Activities
7636843 10.1021/jm00015a004 Retinoic acid receptor alpha 1
7636843 10.1021/jm00015a004 Retinoic acid receptor beta 1
7636843 10.1021/jm00015a004 Retinoic acid receptor gamma 1
7636843 10.1021/jm00015a004 Retinoic acid receptor RXR-alpha 1

Data from ChEMBL 36 via Core Engine