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Compound Detail

CHEMBL414218

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CCCCOc1c(/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 CHEMBL414218
Phase Preclinical
Structure Type MOL
InChI Key VAHYHAIEBMCUDU-HEIONRKESA-N
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

384.6
MW (Da)
7.10
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
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 0.79

Activity Summary

Ki 3 meas. best 8.4
EC50 2 meas. best 8.4
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.4 8.4 4.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 8.4 8.4 4.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.4 8.4 4.0 2
RXR alpha/PPAR gamma
CHEMBL2111394
 EC50 7.92 7.92 12.0 1
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
Retinoic acid receptor RXR-alpha EC50 = 4.0 nM 8.4 Effective concentration for antagonistic activity against RXR-alpha expressed in... 15125928
Retinoic acid receptor RXR-alpha IC50 = 4.0 nM 8.4 Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was dete... 12801232
Retinoic acid receptor RXR-alpha Ki = 4.0 nM 8.4 Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitr... 12801232
Retinoic acid receptor RXR-alpha Ki = 4.0 nM 8.4 Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells 15125928
RXR alpha/PPAR gamma EC50 = 12.0 nM 7.92 Transcriptional activity against RXR:PPAR-gamma synergy was determined in vitro 12801232
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
12801232 10.1021/jm020340q Unchecked 2
12801232 10.1021/jm020340q Mus musculus 2
12801232 10.1021/jm020340q Rattus norvegicus 2
15125928 10.1016/j.bmcl.2004.03.073 Peroxisome proliferator-activated receptor gamma 2
12801232 10.1021/jm020340q Retinoic acid receptor gamma 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