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Compound Detail

CHEMBL312233

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C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312233
Phase Preclinical
Structure Type MOL
InChI Key QBAULHNXDNFOSH-UATHDLFFSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

378.6
MW (Da)
6.67
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.36
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 C26H34O2
MW 378.56
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.48

Activity Summary

EC50 5 meas. best 6.72
Ki 3 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 7.42 7.42 38.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Ki 7.27 7.27 54.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.72 6.72 189.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 6.67 6.67 212.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 6.65 6.65 222.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Ki 6.6 6.6 252.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 6.45 6.45 355.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.25 6.25 559.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 38.0 nM 7.42 Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha -
Retinoic acid receptor RXR-gamma Ki = 54.0 nM 7.27 Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma -
Retinoic acid receptor RXR-alpha EC50 = 189.0 nM 6.72 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor RXR-gamma EC50 = 212.0 nM 6.67 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor RXR-beta EC50 = 222.0 nM 6.65 Effective potency in transcriptional activation assay in CV-1 cells expressing R... -
Retinoic acid receptor RXR-beta Ki = 252.0 nM 6.6 Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta -
Retinoic acid receptor gamma EC50 = 355.0 nM 6.45 Effective potency in transcriptional activation assay in CV-1 cells expressing r... -
Retinoic acid receptor beta EC50 = 559.0 nM 6.25 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