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Compound Detail

CHEMBL348797

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CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)c(Br)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL348797
Phase Preclinical
Structure Type MOL
InChI Key FBJUMKRFTWRRAE-LYBHJNIJSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
5.72
ALogP
3
HBA
2
HBD
69.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24BrNO3
MW 430.34
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.17

Activity Summary

EC50 3 meas. best 7.58
Ki 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-beta
CHEMBL1870
 Ki 8.22 8.22 6.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Ki 7.92 7.92 12.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 7.58 7.58 26.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.57 7.57 27.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 7.5 7.5 32.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Ki 7.24 7.24 57.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-beta Ki = 6.0 nM 8.22 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta... 10052980
Retinoic acid receptor RXR-alpha Ki = 12.0 nM 7.92 Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alph... 10052980
Retinoic acid receptor RXR-gamma EC50 = 26.0 nM 7.58 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-alpha EC50 = 27.0 nM 7.57 Transcriptional activity was evaluated in CV-1 cells transfected with expression... 10052980
Retinoic acid receptor RXR-beta EC50 = 32.0 nM 7.5 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

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