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Compound Detail

CHEMBL166244

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

Basic Information

ChEMBL ID CHEMBL166244
Phase Preclinical
Structure Type MOL
InChI Key JSTBHIXANIUGGJ-SLEBQGDGSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
6.00
ALogP
3
HBA
1
HBD
58.9
PSA (Ų)
0.28
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 C26H31NO3
MW 405.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.18

Activity Summary

EC50 3 meas. best 8.22
Ki 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.22 8.22 6.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 8.15 8.15 7.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 8.15 8.15 7.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 7.82 7.82 15.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 7.75 7.75 18.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 6.0 nM 8.22 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-gamma EC50 = 7.0 nM 8.15 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-alpha Ki = 7.0 nM 8.15 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alph... 10052980
Retinoic acid receptor RXR-beta Ki = 15.0 nM 7.82 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta... 10052980
Retinoic acid receptor RXR-beta EC50 = 18.0 nM 7.75 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-gamma Ki = 80.0 nM 7.1 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamm... 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