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Compound Detail

CHEMBL80236

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CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80236
Phase Preclinical
Structure Type MOL
InChI Key HOAYGRVRYIUNNV-HOMFKRFTSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

366.6
MW (Da)
6.51
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.49
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 C25H34O2
MW 366.55
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.24

Activity Summary

EC50 5 meas. best 8.22
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
CHEMBL4402
 Ki 8.3 8.3 5.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Ki 8.22 8.22 6.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 8.22 8.22 6.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.1 8.1 8.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 8.0 8.0 10.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.2 6.2 637.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 5.89 5.89 1291.0 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 Retinoid X receptor RXR alpha -
Retinoic acid receptor RXR-gamma Ki = 5.0 nM 8.3 Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma -
Retinoic acid receptor RXR-gamma EC50 = 6.0 nM 8.22 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor RXR-beta Ki = 6.0 nM 8.22 Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta -
Retinoic acid receptor RXR-alpha EC50 = 8.0 nM 8.1 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor RXR-beta EC50 = 10.0 nM 8.0 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor beta EC50 = 637.0 nM 6.2 Effective potency in transcriptional activation assay in CV-1 cells expressing r... -
Retinoic acid receptor gamma EC50 = 1291.0 nM 5.89 Effective potency in transcriptional activation assay in CV-1 cells expressing r... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00437-X Retinoic acid receptor alpha 3
- 10.1016/S0960-894X(97)00437-X Retinoic acid receptor beta 3
- 10.1016/S0960-894X(97)00437-X Retinoic acid receptor gamma 3
- 10.1016/S0960-894X(97)00437-X Retinoic acid receptor RXR-alpha 3
- 10.1016/S0960-894X(97)00437-X Retinoic acid receptor RXR-beta 3
- 10.1016/S0960-894X(97)00437-X Retinoic acid receptor RXR-gamma 3

Data from ChEMBL 36 via Core Engine