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Compound Detail

CHEMBL79234

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CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79234
Phase Preclinical
Structure Type MOL
InChI Key VYBMNAKWMZVNRX-WDWAOICLSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
6.56
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 C25H32O2
MW 364.53
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.13

Activity Summary

EC50 5 meas. best 7.4
Ki 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 7.7 7.7 20.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Ki 7.44 7.44 36.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 7.4 7.4 40.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 7.38 7.38 42.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.28 7.28 53.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Ki 7.24 7.24 58.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.47 6.47 339.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 5.94 5.94 1146.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 20.0 nM 7.7 Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha -
Retinoic acid receptor RXR-beta Ki = 36.0 nM 7.44 Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta -
Retinoic acid receptor RXR-gamma EC50 = 40.0 nM 7.4 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor RXR-beta EC50 = 42.0 nM 7.38 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor RXR-alpha EC50 = 53.0 nM 7.28 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor RXR-gamma Ki = 58.0 nM 7.24 Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma -
Retinoic acid receptor beta EC50 = 339.0 nM 6.47 Effective potency in transcriptional activation assay in CV-1 cells expressing r... -
Retinoic acid receptor gamma EC50 = 1146.0 nM 5.94 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