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Compound Detail

CHEMBL101609

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C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101609
Phase Preclinical
Structure Type MOL
InChI Key ARSPFAPDBRQSDD-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

368.9
MW (Da)
6.45
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.68
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 C23H25ClO2
MW 368.90
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.32

Activity Summary

EC50 5 meas. best 7.48
Kd 3 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 7.57 7.57 27.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 7.48 7.48 33.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 7.44 7.44 36.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 7.36 7.36 44.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 7.36 7.36 44.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.28 7.28 52.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.36 6.36 436.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 5.84 5.84 1446.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Kd = 27.0 nM 7.57 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-beta EC50 = 33.0 nM 7.48 Effective concentration against retinoid receptor isoform (RXR beta) expressed i... 8071941
Retinoic acid receptor RXR-gamma EC50 = 36.0 nM 7.44 Effective concentration against retinoid receptor isoform (RXR gamma) expressed ... 8071941
Retinoic acid receptor RXR-beta Kd = 44.0 nM 7.36 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-gamma Kd = 44.0 nM 7.36 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-alpha EC50 = 52.0 nM 7.28 Effective concentration against retinoid receptor isoform (RXR alpha) expressed ... 8071941
Retinoic acid receptor beta EC50 = 436.0 nM 6.36 Effective concentration against retinoid receptor isoform (RAR beta) expressed i... 8071941
Retinoic acid receptor gamma EC50 = 1446.0 nM 5.84 Effective concentration against retinoid receptor isoform (RAR gamma) expressed ... 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