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Compound Detail

CHEMBL164902

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Cc1cc2c(cc1/C(=N/OCC#N)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164902
Phase Preclinical
Structure Type MOL
InChI Key HGVSFMBUAPNIPY-HPNDGRJYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.33
ALogP
4
HBA
1
HBD
82.7
PSA (Ų)
0.41
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 C25H28N2O3
MW 404.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.07

Activity Summary

EC50 3 meas. best 7.96
Ki 3 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 7.96 7.96 11.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 7.96 7.96 11.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.92 7.92 12.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 7.85 7.85 14.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.85 7.85 14.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-gamma EC50 = 11.0 nM 7.96 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-alpha Ki = 11.0 nM 7.96 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alph... 10052980
Retinoic acid receptor RXR-alpha EC50 = 12.0 nM 7.92 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-beta Ki = 14.0 nM 7.85 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta... 10052980
Retinoic acid receptor RXR-gamma Ki = 14.0 nM 7.85 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamm... 10052980
Retinoic acid receptor RXR-beta EC50 = 25.0 nM 7.6 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 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