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Compound Detail

CHEMBL89581

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CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89581
Phase Preclinical
Structure Type MOL
InChI Key BGVPDBYBQCFFGN-KSWQMODOSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
6.29
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34O2
MW 354.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.89

Activity Summary

EC50 6 meas. best 7.72
Kd 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 8.52 8.52 3.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 8.1 8.1 8.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Kd 7.8 7.8 16.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 7.72 7.72 19.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 7.64 7.64 23.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.52 7.52 30.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.86 6.86 139.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 6.41 6.41 391.0 1
Retinoic acid receptor alpha
CHEMBL2055
 EC50 6.13 6.13 733.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Kd = 3.0 nM 8.52 Inhibition of [3H]9-cis-RA binding to human Retinoid X receptor RXR alpha 12482435
Retinoic acid receptor RXR-beta Kd = 8.0 nM 8.1 Inhibition of [3H]9-cis-RA binding to mouse Retinoid X receptor RXR beta 12482435
Retinoic acid receptor RXR-gamma Kd = 16.0 nM 7.8 Inhibition of [3H]-9-cis-RA binding to human Retinoid X receptor RXR gamma 12482435
Retinoic acid receptor RXR-beta EC50 = 19.0 nM 7.72 Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RX... 12482435
Retinoic acid receptor RXR-gamma EC50 = 23.0 nM 7.64 Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RX... 12482435
Retinoic acid receptor RXR-alpha EC50 = 30.0 nM 7.52 Transcriptional activation in CV-1 cells expressing human Retinoid X receptor RX... 12482435
Retinoic acid receptor beta EC50 = 139.0 nM 6.86 Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor... 12482435
Retinoic acid receptor gamma EC50 = 391.0 nM 6.41 Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor... 12482435
Retinoic acid receptor alpha EC50 = 733.0 nM 6.13 Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor... 12482435

Literature References

PubMed DOI Target Context # Activities
12482435 10.1016/s0960-894x(02)00924-1 Retinoic acid receptor alpha 2
12482435 10.1016/s0960-894x(02)00924-1 Retinoic acid receptor beta 2
12482435 10.1016/s0960-894x(02)00924-1 Retinoic acid receptor gamma 2
12482435 10.1016/s0960-894x(02)00924-1 Retinoic acid receptor RXR-alpha 2
12482435 10.1016/s0960-894x(02)00924-1 Retinoic acid receptor RXR-beta 2
12482435 10.1016/s0960-894x(02)00924-1 Retinoic acid receptor RXR-gamma 2

Data from ChEMBL 36 via Core Engine