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Compound Detail

CHEMBL101308

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CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101308
Phase Preclinical
Structure Type MOL
InChI Key PBXZHEOVJMPKDY-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.96
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24O3
MW 336.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.32

Activity Summary

EC50 9 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 6.03 6.03 937.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 5.86 5.86 1388.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 5.77 5.77 1700.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 5.69 5.69 2043.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 5.55 5.55 2836.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.53 5.4667 2971.0 3
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-beta EC50 = 937.0 nM 6.03 Effective concentration against retinoid receptor isoform (RXR beta) expressed i... 8071941
Retinoic acid receptor beta EC50 = 1388.0 nM 5.86 Effective concentration against retinoid receptor isoform (RAR beta) expressed i... 8071941
Retinoic acid receptor RXR-gamma EC50 = 1700.0 nM 5.77 Effective concentrations against Retinoic acid receptor RXR-gamma 7650690
Retinoic acid receptor gamma EC50 = 2043.0 nM 5.69 Effective concentration against retinoid receptor isoform (RAR gamma) expressed ... 8071941
Retinoic acid receptor RXR-gamma EC50 = 2836.0 nM 5.55 Effective concentration against retinoid receptor isoform (RXR gamma) expressed ... 8071941
Retinoic acid receptor RXR-alpha EC50 = 2971.0 nM 5.53 Effective concentration against retinoid receptor isoform (RXR alpha) expressed ... 8071941
Retinoic acid receptor RXR-alpha EC50 = 3000.0 nM 5.52 Effective concentration against Retinoic acid receptor RXR-alpha 7650690
Retinoic acid receptor RXR-beta EC50 = 3200.0 nM 5.5 Effective concentrations against Retinoic acid receptor RXR-beta 7650690
Retinoic acid receptor RXR-alpha EC50 = 4500.0 nM 5.35 Effective concentration against Retinoic acid receptor RXR-alpha 7650690

Literature References

PubMed DOI Target Context # Activities
7650690 10.1021/jm00017a021 Retinoic acid receptor RXR-alpha 3
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
7650690 10.1021/jm00017a021 Retinoic acid receptor alpha 1
7650690 10.1021/jm00017a021 Retinoic acid receptor beta 1
7650690 10.1021/jm00017a021 Retinoic acid receptor RXR-beta 1
7650690 10.1021/jm00017a021 Retinoic acid receptor gamma 1
7650690 10.1021/jm00017a021 Retinoic acid receptor RXR-gamma 1
26918322 10.1021/acs.jmedchem.5b01780 Cytochrome P450 26B1 1
26918322 10.1021/acs.jmedchem.5b01780 Cytochrome P450 26A1 1

Data from ChEMBL 36 via Core Engine