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Compound Detail

CHEMBL165734

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

Basic Information

ChEMBL ID CHEMBL165734
Phase Preclinical
Structure Type MOL
InChI Key FCWJGEDDKBUMAI-SLEBQGDGSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.6
MW (Da)
6.22
ALogP
3
HBA
1
HBD
58.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33NO3
MW 407.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.11

Activity Summary

EC50 3 meas. best 7.55
Ki 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.22 8.22 6.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 7.55 7.55 28.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.5 7.5 32.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 7.43 7.43 37.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.24 7.24 57.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 6.0 nM 8.22 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alph... 10052980
Retinoic acid receptor RXR-gamma EC50 = 28.0 nM 7.55 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-alpha EC50 = 32.0 nM 7.5 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-beta EC50 = 37.0 nM 7.43 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-gamma Ki = 57.0 nM 7.24 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamm... 10052980
Retinoic acid receptor RXR-beta Ki = 61.0 nM 7.21 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