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Compound Detail

CHEMBL166201

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CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166201
Phase Preclinical
Structure Type MOL
InChI Key OJDSOSFISMWFJO-XTCLZLMSSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
5.83
ALogP
3
HBA
1
HBD
58.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31NO3
MW 393.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.08

Activity Summary

EC50 3 meas. best 8.3
Ki 3 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.3 8.3 5.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 8.05 8.05 9.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 7.92 7.92 12.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 7.58 7.58 26.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.38 7.38 42.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 5.0 nM 8.3 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-gamma EC50 = 9.0 nM 8.05 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-beta EC50 = 12.0 nM 7.92 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-alpha Ki = 26.0 nM 7.58 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alph... 10052980
Retinoic acid receptor RXR-gamma Ki = 42.0 nM 7.38 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamm... 10052980
Retinoic acid receptor RXR-beta Ki = 58.0 nM 7.24 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta... 10052980

Literature References

PubMed DOI Target Context # Activities
10052980 10.1021/jm980621r Retinoic acid receptor RXR-alpha 2
10052980 10.1021/jm980621r Retinoic acid receptor RXR-beta 2
10052980 10.1021/jm980621r Retinoic acid receptor RXR-gamma 2

Data from ChEMBL 36 via Core Engine