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Compound Detail

CHEMBL162005

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

Basic Information

ChEMBL ID CHEMBL162005
Phase Preclinical
Structure Type MOL
InChI Key GLIFUSMUFJYVMG-ZZIIXHQDSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
6.61
ALogP
3
HBA
1
HBD
58.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35NO3
MW 421.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.11

Activity Summary

EC50 3 meas. best 7.07
Ki 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.07 7.07 86.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 7.0 7.0 99.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 6.8 6.8 157.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 6.75 6.75 177.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 6.65 6.65 224.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 6.55 6.55 283.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 86.0 nM 7.07 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-gamma EC50 = 99.0 nM 7.0 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-beta EC50 = 157.0 nM 6.8 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-alpha Ki = 177.0 nM 6.75 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alph... 10052980
Retinoic acid receptor RXR-gamma Ki = 224.0 nM 6.65 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamm... 10052980
Retinoic acid receptor RXR-beta Ki = 283.0 nM 6.55 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