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Compound Detail

CHEMBL118693

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Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118693
Phase Preclinical
Structure Type MOL
InChI Key MJSSDXRYTKYCRW-UHFFFAOYSA-N
11
Targets
11
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
6.19
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.71
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 C22H26O2S
MW 354.52
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.18

Activity Summary

Kd 6 meas. best 6.53
EC50 4 meas. best 6.7
IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 EC50 6.7 6.7 200.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 6.55 6.55 280.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.55 6.55 280.0 1
Retinoic acid receptor RXR-alpha
CHEMBL3084
 Kd 6.53 6.53 296.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 6.52 6.52 300.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 6.52 6.52 302.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 6.52 6.52 304.0 1
Mus musculus
CHEMBL375
 IC50 6.04 6.04 910.0 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
HL-60 EC50 = 200.0 nM 6.7 Induction of transglutaminase (TGase) activity in HL-60 cells 8784454
Retinoic acid receptor RXR-alpha EC50 = 280.0 nM 6.55 Transcriptional activation of Retinoid X receptor RXR alpha;NA=not active 8784454
Retinoic acid receptor RXR-gamma EC50 = 280.0 nM 6.55 Transcriptional activation of Retinoid X receptor RXR gamma 8784454
Retinoic acid receptor RXR-alpha Kd = 296.0 nM 6.53 Dissociation constant for binding to Retinoid X receptor alpha 8784454
Retinoic acid receptor RXR-beta EC50 = 300.0 nM 6.52 Transcriptional activation of Retinoid X receptor RXR beta 8784454
Retinoic acid receptor RXR-beta Kd = 302.0 nM 6.52 Dissociation constant for binding to Retinoid X receptor beta 8784454
Retinoic acid receptor RXR-gamma Kd = 304.0 nM 6.52 Dissociation constant for binding to Retinoid X receptor gamma 8784454
Mus musculus IC50 = 910.0 nM 6.04 Inhibition of Chondrogenesis in day 11 embryonic limb bud cells 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
8784454 10.1021/jm960386h HL-60 1
8784454 10.1021/jm960386h Mus musculus 1

Data from ChEMBL 36 via Core Engine