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

CHEMBL119781

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
CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119781
Phase Preclinical
Structure Type MOL
InChI Key VQSWHITYDQDEMN-UHFFFAOYSA-N
10
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
5.89
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.76
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 C21H24O2S
MW 340.49
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.02

Activity Summary

EC50 5 meas. best 6.47
Kd 5 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor gamma
CHEMBL2003
 EC50 6.47 6.47 340.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.24 6.24 570.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.11 6.11 770.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 5.8 5.8 1600.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 5.8 5.8 1600.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 5.55 5.55 2846.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 5.51 5.51 3087.0 1
Retinoic acid receptor RXR-alpha
CHEMBL3084
 Kd 5.41 5.41 3868.0 1
Retinoic acid receptor alpha
CHEMBL2792
 Kd 5.39 5.39 4081.0 1
Retinoic acid receptor beta
CHEMBL3266
 Kd 5.37 5.37 4239.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor gamma EC50 = 340.0 nM 6.47 Transcriptional activation of Retinoic acid receptor RAR gamma 8784454
Retinoic acid receptor beta EC50 = 570.0 nM 6.24 Transcriptional activation of Retinoic acid receptor RAR beta 8784454
Retinoic acid receptor RXR-alpha EC50 = 770.0 nM 6.11 Transcriptional activation of Retinoid X receptor RXR alpha 8784454
Retinoic acid receptor RXR-beta EC50 = 1600.0 nM 5.8 Transcriptional activation of Retinoid X receptor RXR beta 8784454
Retinoic acid receptor RXR-gamma EC50 = 1600.0 nM 5.8 Transcriptional activation of Retinoid X receptor RXR gamma 8784454
Retinoic acid receptor RXR-gamma Kd = 2846.0 nM 5.55 Dissociation constant for binding to Retinoid X receptor gamma 8784454
Retinoic acid receptor RXR-beta Kd = 3087.0 nM 5.51 Dissociation constant for binding to Retinoid X receptor beta 8784454
Retinoic acid receptor RXR-alpha Kd = 3868.0 nM 5.41 Dissociation constant for binding to Retinoid X receptor alpha 8784454
Retinoic acid receptor alpha Kd = 4081.0 nM 5.39 Dissociation constant for binding to Retinoic acid receptor alpha 8784454
Retinoic acid receptor beta Kd = 4239.0 nM 5.37 Dissociation constant for binding to Retinoic acid receptor beta 8784454

Literature References

PubMed DOI Target Context # Activities
8784454 10.1021/jm960386h Retinoic acid receptor alpha 2
8784454 10.1021/jm960386h Retinoic acid receptor beta 2
8784454 10.1021/jm960386h Retinoic acid receptor gamma 2
8784454 10.1021/jm960386h Retinoic acid receptor RXR-alpha 2
8784454 10.1021/jm960386h Retinoic acid receptor RXR-beta 2
8784454 10.1021/jm960386h Retinoic acid receptor RXR-gamma 2

Data from ChEMBL 36 via Core Engine