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Compound Detail

CHEMBL340074

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CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)F)CCC1)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340074
Phase Preclinical
Structure Type MOL
InChI Key ASAHJGAFFOJUCI-BSDMPFPKSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
7.10
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32F2O3
MW 418.52
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.52

Activity Summary

Ki 5 meas. best 9.05
EC50 1 meas. best 8.06
IC50 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL4431
 Ki 9.05 9.05 0.9 1
Retinoic acid receptor RXR-gamma
CHEMBL4277
 Ki 8.72 8.72 1.9 1
Retinoic acid receptor RXR-beta
CHEMBL2805
 Ki 8.6 8.6 2.5 1
Retinoic acid receptor RXR-alpha
CHEMBL4431
 IC50 8.29 8.29 5.1 1
Unchecked
CHEMBL612545
 EC50 8.06 8.06 8.8 1
Retinoic acid receptor alpha
CHEMBL2269
 Ki 5.43 5.43 3726.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL4797
 Ki 5.33 5.33 4715.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Ki = 0.9 nM 9.05 Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... 12954061
Retinoic acid receptor RXR-gamma Ki = 1.9 nM 8.72 Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... 12954061
Retinoic acid receptor RXR-beta Ki = 2.5 nM 8.6 Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... 12954061
Retinoic acid receptor RXR-alpha IC50 = 5.1 nM 8.29 In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... 12954061
Unchecked EC50 = 8.8 nM 8.06 In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... 12954061
Retinoic acid receptor alpha Ki = 3726.0 nM 5.43 Binding affinity for Retinoic acid receptor alpha was determined by competing wi... 12954061
Peroxisome proliferator-activated receptor gamma Ki = 4715.0 nM 5.33 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