Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL93518

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93518
Phase Preclinical
Structure Type MOL
InChI Key QDSJNVKXCJRDGA-AXZFEOQBSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
5.65
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30O2
MW 338.49
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.99

Activity Summary

EC50 5 meas. best 7.72
Ki 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.52 8.52 3.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 8.22 8.22 6.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 8.15 8.15 7.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 7.72 7.72 19.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.64 7.64 23.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 7.62 7.62 24.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.54 6.54 287.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 6.4 6.4 399.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 3.0 nM 8.52 Inhibition of [3H]9-cis-RA binding to RXR alpha receptor -
Retinoic acid receptor RXR-gamma Ki = 6.0 nM 8.22 Inhibition of [3H]9-cis-RA binding to RXR gamma receptor -
Retinoic acid receptor RXR-beta Ki = 7.0 nM 8.15 Inhibition of [3H]9-cis-RA binding to RXR beta receptor -
Retinoic acid receptor RXR-beta EC50 = 19.0 nM 7.72 Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta -
Retinoic acid receptor RXR-alpha EC50 = 23.0 nM 7.64 Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alph... -
Retinoic acid receptor RXR-gamma EC50 = 24.0 nM 7.62 Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamm... -
Retinoic acid receptor beta EC50 = 287.0 nM 6.54 Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR b... -
Retinoic acid receptor gamma EC50 = 399.0 nM 6.4 Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR g... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10079-8 Retinoic acid receptor alpha 3
- 10.1016/S0960-894X(97)10079-8 Retinoic acid receptor beta 3
- 10.1016/S0960-894X(97)10079-8 Retinoic acid receptor gamma 3
- 10.1016/S0960-894X(97)10079-8 Retinoic acid receptor RXR-alpha 3
- 10.1016/S0960-894X(97)10079-8 Retinoic acid receptor RXR-beta 3
- 10.1016/S0960-894X(97)10079-8 Retinoic acid receptor RXR-gamma 3

Data from ChEMBL 36 via Core Engine