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Compound Detail

CHEMBL335762

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CC(/C=C/c1sccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCC(F)F)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335762
Phase Preclinical
Structure Type MOL
InChI Key DCMLUNATSBWZJQ-PICNROBXSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
8.09
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34F2O3S
MW 476.63
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.10

Activity Summary

Ki 6 meas. best 8.72
EC50 1 meas. best 6.29
IC50 1 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 8.72 8.72 1.9 1
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 8.28 8.28 5.3 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 8.06 8.06 8.7 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 7.86 7.86 13.9 1
Unchecked
CHEMBL612545
 EC50 6.29 6.29 508.7 1
Retinoic acid receptor alpha
CHEMBL2269
 Ki 5.27 5.27 5409.0 1
Retinoic acid receptor gamma
CHEMBL2630
 Ki 5.27 5.27 5409.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.18 5.18 6571.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 1.9 nM 8.72 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-beta Ki = 5.3 nM 8.28 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-alpha IC50 = 8.7 nM 8.06 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Retinoic acid receptor RXR-gamma Ki = 13.9 nM 7.86 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Unchecked EC50 = 508.7 nM 6.29 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Retinoic acid receptor alpha Ki = 5409.0 nM 5.27 Binding affinity for Retinoic acid receptor alpha was determined by competing wi... 12954061
Retinoic acid receptor gamma Ki = 5409.0 nM 5.27 Binding affinity for Retinoic acid receptor gamma was determined by competing wi... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 6571.0 nM 5.18 Binding affinity for Peroxisome proliferator activated receptor gamma was determ... 12954061

Literature References

PubMed DOI Target Context # Activities
12954061 10.1021/jm020401k Retinoic acid receptor RXR-alpha 5
12954061 10.1021/jm020401k Unchecked 4
12954061 10.1021/jm020401k Retinoic acid receptor RXR-beta 1
12954061 10.1021/jm020401k Retinoic acid receptor RXR-gamma 1
12954061 10.1021/jm020401k Retinoic acid receptor alpha 1
12954061 10.1021/jm020401k Retinoic acid receptor beta 1
12954061 10.1021/jm020401k Retinoic acid receptor gamma 1
12954061 10.1021/jm020401k Peroxisome proliferator-activated receptor alpha 1
12954061 10.1021/jm020401k Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine