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Compound Detail

CHEMBL118307

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Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118307
Phase Preclinical
Structure Type MOL
InChI Key KQMSXVAVLCYBDG-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.88
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O4S
MW 386.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.37

Activity Summary

Kd 6 meas. best 5.6
EC50 3 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL3084
 Kd 5.6 5.6 2518.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 5.58 5.58 2600.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 5.58 5.58 2600.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.55 5.55 2800.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 5.4 5.4 3993.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 5.38 5.38 4122.0 1
Retinoic acid receptor alpha
CHEMBL2792
 Kd 5.0 5.0 10000.0 1
Retinoic acid receptor beta
CHEMBL3266
 Kd 5.0 5.0 10000.0 1
Retinoic acid receptor gamma
CHEMBL4177
 Kd 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Kd = 2518.0 nM 5.6 Dissociation constant for binding to Retinoid X receptor alpha 8784454
Retinoic acid receptor RXR-beta EC50 = 2600.0 nM 5.58 Transcriptional activation of Retinoid X receptor RXR beta 8784454
Retinoic acid receptor RXR-gamma EC50 = 2600.0 nM 5.58 Transcriptional activation of Retinoid X receptor RXR gamma 8784454
Retinoic acid receptor RXR-alpha EC50 = 2800.0 nM 5.55 Transcriptional activation of Retinoid X receptor RXR alpha 8784454
Retinoic acid receptor RXR-gamma Kd = 3993.0 nM 5.4 Dissociation constant for binding to Retinoid X receptor gamma 8784454
Retinoic acid receptor RXR-beta Kd = 4122.0 nM 5.38 Dissociation constant for binding to Retinoid X receptor beta 8784454
Retinoic acid receptor alpha Kd = 10000.0 nM 5.0 Dissociation constant for binding to Retinoic acid receptor alpha 8784454
Retinoic acid receptor beta Kd = 10000.0 nM 5.0 Dissociation constant for binding to Retinoic acid receptor beta 8784454
Retinoic acid receptor gamma Kd = 10000.0 nM 5.0 Dissociation constant for binding to Retinoic acid receptor gamma 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