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Compound Detail

CHEMBL328419

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C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1O)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328419
Phase Preclinical
Structure Type MOL
InChI Key GKRNNOAJHCRGSF-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
5.50
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.77
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O3
MW 350.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.82

Activity Summary

EC50 4 meas. best 6.7
Kd 3 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 6.7 6.7 202.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.34 6.34 455.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 6.31 6.31 487.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 6.25 6.25 558.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 6.09 6.09 812.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 6.08 6.08 822.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 5.65 5.65 2238.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-beta EC50 = 202.0 nM 6.7 Effective concentration against retinoid receptor isoform (RXR beta) expressed i... 8071941
Retinoic acid receptor RXR-alpha EC50 = 455.0 nM 6.34 Effective concentration against retinoid receptor isoform (RXR alpha) expressed ... 8071941
Retinoic acid receptor RXR-alpha Kd = 487.0 nM 6.31 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-gamma EC50 = 558.0 nM 6.25 Effective concentration against retinoid receptor isoform (RXR gamma) expressed ... 8071941
Retinoic acid receptor RXR-gamma Kd = 812.0 nM 6.09 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-beta Kd = 822.0 nM 6.08 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor beta EC50 = 2238.0 nM 5.65 Effective concentration against retinoid receptor isoform (RAR beta) expressed i... 8071941

Literature References

PubMed DOI Target Context # Activities
8071941 10.1021/jm00044a014 Retinoic acid receptor alpha 2
8071941 10.1021/jm00044a014 Retinoic acid receptor beta 2
8071941 10.1021/jm00044a014 Retinoic acid receptor gamma 2
8071941 10.1021/jm00044a014 Retinoic acid receptor RXR-alpha 2
8071941 10.1021/jm00044a014 Retinoic acid receptor RXR-beta 2
8071941 10.1021/jm00044a014 Retinoic acid receptor RXR-gamma 2

Data from ChEMBL 36 via Core Engine