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Compound Detail

CHEMBL88740

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CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88740
Phase Preclinical
Structure Type MOL
InChI Key HQROCOFWMCGIQB-IXGCMVFISA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
6.32
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32O3
MW 356.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.76

Activity Summary

EC50 3 meas. best 9.0
Ki 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RXR alpha/PPAR gamma
CHEMBL2111394
 EC50 9.0 9.0 1.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.7 8.7 2.0 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.7 8.7 2.0 2
Retinoic acid receptor gamma
CHEMBL2003
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RXR alpha/PPAR gamma EC50 = 1.0 nM 9.0 Transcriptional activity against RXR:PPAR-gamma synergy was determined in vitro 12801232
Retinoic acid receptor RXR-alpha EC50 = 2.0 nM 8.7 Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro 12801232
Retinoic acid receptor RXR-alpha EC50 = 2.0 nM 8.7 Effective concentration required for agonistic activity in CV-1 cells expressing... 15125928
Retinoic acid receptor RXR-alpha Ki = 2.0 nM 8.7 Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitr... 12801232
Retinoic acid receptor RXR-alpha Ki = 2.0 nM 8.7 Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells 15125928
Retinoic acid receptor gamma Ki = 10000.0 nM 5.0 Binding affinity against Retinoic acid receptor gamma was determined in vitro by... 12801232

Literature References

PubMed DOI Target Context # Activities
12801232 10.1021/jm020340q Retinoic acid receptor RXR-alpha 5
15125928 10.1016/j.bmcl.2004.03.073 Retinoic acid receptor RXR-alpha 5
12801232 10.1021/jm020340q RXR alpha/PPAR gamma 2
15125928 10.1016/j.bmcl.2004.03.073 Peroxisome proliferator-activated receptor gamma 2
12801232 10.1021/jm020340q Retinoic acid receptor gamma 1
12801232 10.1021/jm020340q Unchecked 1
15125928 10.1016/j.bmcl.2004.03.073 Retinoic acid receptor gamma 1
15125928 10.1016/j.bmcl.2004.03.073 Unchecked 1

Data from ChEMBL 36 via Core Engine