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Compound Detail

CHEMBL423465

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

Basic Information

ChEMBL ID CHEMBL423465
Phase Preclinical
Structure Type MOL
InChI Key NAQPJCDULHJGLW-NJNXFGOHSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
5.44
ALogP
3
HBA
1
HBD
58.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO3
MW 379.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.14

Activity Summary

EC50 3 meas. best 8.4
Ki 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 8.4 8.4 4.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.3 8.3 5.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 8.1 8.1 8.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 8.1 8.1 8.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.05 8.05 9.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-gamma EC50 = 4.0 nM 8.4 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
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-beta Ki = 8.0 nM 8.1 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta... 10052980
Retinoic acid receptor RXR-gamma Ki = 8.0 nM 8.1 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamm... 10052980
Retinoic acid receptor RXR-alpha Ki = 9.0 nM 8.05 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alph... 10052980
Retinoic acid receptor RXR-beta EC50 = 10.0 nM 8.0 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980

Literature References

PubMed DOI Target Context # Activities
10052980 10.1021/jm980621r Retinoic acid receptor RXR-alpha 3
10052980 10.1021/jm980621r Retinoic acid receptor RXR-beta 3
10052980 10.1021/jm980621r Retinoic acid receptor RXR-gamma 3
10052980 10.1021/jm980621r Retinoic acid receptor alpha 2
10052980 10.1021/jm980621r Retinoic acid receptor beta 2
10052980 10.1021/jm980621r Retinoic acid receptor gamma 2

Data from ChEMBL 36 via Core Engine