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Compound Detail

CHEMBL91718

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C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91718
Phase Preclinical
Structure Type MOL
InChI Key QPAMXNZWXFZISY-SDNWHVSQSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
6.66
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.66
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 C23H28O2S
MW 368.54
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.02

Activity Summary

EC50 9 meas. best 8.3
IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 EC50 8.3 8.3 5.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.96 7.71 11.0 2
Mus musculus
CHEMBL375
 IC50 7.82 7.82 15.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 7.64 7.64 23.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 7.64 7.445 23.0 2
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 7.48 7.48 33.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 7.43 7.155 37.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 EC50 = 5.0 nM 8.3 Transglutaminase activity in HL-60 cdm-1 cells 7636843
Retinoic acid receptor RXR-alpha EC50 = 11.0 nM 7.96 Transcriptional activation of Retinoid X receptor RXR alpha 7636843
Mus musculus IC50 = 15.0 nM 7.82 In vitro inhibition of chondrogenesis in mouse embryo limb bud cells 7636843
Retinoic acid receptor beta EC50 = 23.0 nM 7.64 Transcriptional activation of Retinoic acid receptor RAR beta 7636843
Retinoic acid receptor RXR-beta EC50 = 23.0 nM 7.64 Agonist activity for retinoic acid receptor RXR beta in transcriptional activati... -
Retinoic acid receptor RXR-gamma EC50 = 33.0 nM 7.48 Agonist activity for retinoic acid receptor RXR gamma in transcriptional activat... -
Retinoic acid receptor RXR-alpha EC50 = 35.0 nM 7.46 Agonist activity for retinoic acid receptor RXR alpha in transcriptional activat... -
Retinoic acid receptor gamma EC50 = 37.0 nM 7.43 Transcriptional activation of Retinoic acid receptor RAR gamma 7636843
Retinoic acid receptor beta EC50 = 56.0 nM 7.25 Agonist activity for retinoic acid receptor RAR beta in transcriptional activati... -
Retinoic acid receptor gamma EC50 = 131.0 nM 6.88 Agonist activity for retinoic acid receptor RAR gamma in transcriptional activat... -

Literature References

PubMed DOI Target Context # Activities
7636843 10.1021/jm00015a004 Mus musculus 2
7636843 10.1021/jm00015a004 Retinoic acid receptor alpha 1
7636843 10.1021/jm00015a004 Retinoic acid receptor beta 1
7636843 10.1021/jm00015a004 Retinoic acid receptor gamma 1
7636843 10.1021/jm00015a004 Retinoic acid receptor RXR-alpha 1
7636843 10.1021/jm00015a004 HL-60 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor alpha 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor beta 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor gamma 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor RXR-alpha 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor RXR-beta 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor RXR-gamma 1

Data from ChEMBL 36 via Core Engine