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Compound Detail

CHEMBL419166

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CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419166
Phase Preclinical
Structure Type MOL
InChI Key WWPNKNDRIFQGQU-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
5.10
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.78
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 C22H23FO3
MW 354.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.02

Activity Summary

EC50 6 meas. best 6.4
Kd 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.4 6.4 395.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 6.15 6.15 706.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 6.04 6.04 902.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 6.04 6.04 911.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 5.99 5.99 1016.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.74 5.74 1820.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 5.7 5.7 1976.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 5.65 5.65 2246.0 1
Retinoic acid receptor alpha
CHEMBL2055
 EC50 5.54 5.54 2856.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor beta EC50 = 395.0 nM 6.4 Effective concentration against retinoid receptor isoform (RAR beta) expressed i... 8071941
Retinoic acid receptor RXR-alpha Kd = 706.0 nM 6.15 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-beta Kd = 902.0 nM 6.04 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-gamma Kd = 911.0 nM 6.04 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor gamma EC50 = 1016.0 nM 5.99 Effective concentration against retinoid receptor isoform (RAR gamma) expressed ... 8071941
Retinoic acid receptor RXR-alpha EC50 = 1820.0 nM 5.74 Effective concentration against retinoid receptor isoform (RXR alpha) expressed ... 8071941
Retinoic acid receptor RXR-beta EC50 = 1976.0 nM 5.7 Effective concentration against retinoid receptor isoform (RXR beta) expressed i... 8071941
Retinoic acid receptor RXR-gamma EC50 = 2246.0 nM 5.65 Effective concentration against retinoid receptor isoform (RXR gamma) expressed ... 8071941
Retinoic acid receptor alpha EC50 = 2856.0 nM 5.54 Effective concentration against retinoid receptor isoform (RAR alpha) 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