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Compound Detail

CHEMBL92050

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

Basic Information

ChEMBL ID CHEMBL92050
Phase Preclinical
Structure Type MOL
InChI Key UDGIIBLSAWJGEA-HNKNLTESSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

384.6
MW (Da)
6.67
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36O3
MW 384.56
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.49

Activity Summary

EC50 4 meas. best 8.7
Ki 4 meas. best 7.96
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RXR alpha/PPAR gamma
CHEMBL2111394
 EC50 8.7 8.7 2.0 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.19 7.97 6.4 2
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 8.1 8.1 8.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 7.96 7.95 11.0 2
Retinoic acid receptor gamma
CHEMBL2003
 Ki 5.07 5.035 8566.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RXR alpha/PPAR gamma EC50 = 2.0 nM 8.7 Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor ... 12951091
RXR alpha/PPAR gamma EC50 = 2.0 nM 8.7 Transcriptional activity against RXR:PPAR-gamma synergy was determined in vitro 12801232
Retinoic acid receptor RXR-alpha EC50 = 6.4 nM 8.19 Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 c... 12951091
Retinoic acid receptor RXR-alpha IC50 = 8.0 nM 8.1 Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was dete... 12801232
Retinoic acid receptor RXR-alpha Ki = 11.0 nM 7.96 Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitr... 12801232
Retinoic acid receptor RXR-alpha Ki = 11.4 nM 7.94 Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alph... 12951091
Retinoic acid receptor RXR-alpha EC50 = 18.0 nM 7.75 Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro 12801232
Retinoic acid receptor gamma Ki = 8566.0 nM 5.07 Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1... 12951091
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
12951091 10.1016/s0960-894x(03)00703-0 Retinoic acid receptor RXR-alpha 4
12951091 10.1016/s0960-894x(03)00703-0 RXR alpha/PPAR gamma 2
12801232 10.1021/jm020340q RXR alpha/PPAR gamma 2
12801232 10.1021/jm020340q Unchecked 2
12801232 10.1021/jm020340q Mus musculus 2
12801232 10.1021/jm020340q Rattus norvegicus 2
12951091 10.1016/s0960-894x(03)00703-0 Retinoic acid receptor gamma 1
12951091 10.1016/s0960-894x(03)00703-0 Unchecked 1
12801232 10.1021/jm020340q Retinoic acid receptor gamma 1

Data from ChEMBL 36 via Core Engine