Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL101661

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101661
Phase Preclinical
Structure Type MOL
InChI Key JRRBUWNHWCKPBW-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
6.56
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.62
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 C23H25BrO2
MW 413.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.50

Activity Summary

EC50 3 meas. best 7.37
Kd 3 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 7.55 7.55 28.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 7.47 7.47 34.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 7.46 7.46 35.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 7.37 7.37 43.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.29 7.29 51.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Kd = 28.0 nM 7.55 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-beta Kd = 34.0 nM 7.47 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-gamma Kd = 35.0 nM 7.46 Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX... 8071941
Retinoic acid receptor RXR-gamma EC50 = 43.0 nM 7.37 Effective concentration against retinoid receptor isoform (RXR gamma) expressed ... 8071941
Retinoic acid receptor RXR-alpha EC50 = 51.0 nM 7.29 Effective concentration against retinoid receptor isoform (RXR alpha) expressed ... 8071941
Retinoic acid receptor RXR-beta EC50 = 59.0 nM 7.23 Effective concentration against retinoid receptor isoform (RXR beta) expressed i... 8071941

Literature References

PubMed DOI Target Context # Activities
8071941 10.1021/jm00044a014 Retinoic acid receptor alpha 2
8071941 10.1021/jm00044a014 Retinoic acid receptor beta 2
8071941 10.1021/jm00044a014 Retinoic acid receptor gamma 2
8071941 10.1021/jm00044a014 Retinoic acid receptor RXR-alpha 2
8071941 10.1021/jm00044a014 Retinoic acid receptor RXR-beta 2
8071941 10.1021/jm00044a014 Retinoic acid receptor RXR-gamma 2

Data from ChEMBL 36 via Core Engine