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Compound Detail

CHEMBL106256

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CCCc1c(O)c(C(=O)CC)cc(Cl)c1OC(C(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106256
Phase Preclinical
Structure Type MOL
InChI Key VRXQBTAASDYONU-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.8
MW (Da)
4.80
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClO5
MW 376.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.09

Activity Summary

Ki 4 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.53 6.31 293.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 6.01 5.715 985.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha Ki = 293.0 nM 6.53 Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR ... 12951090
Peroxisome proliferator-activated receptor alpha Ki = 804.0 nM 6.09 Binding affinity towards human peroxisome proliferator activated receptor alpha ... 12951090
Peroxisome proliferator-activated receptor gamma Ki = 985.0 nM 6.01 Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR ... 12951090
Peroxisome proliferator-activated receptor gamma Ki = 3760.0 nM 5.42 Binding affinity towards human peroxisome proliferator activated receptor gamma ... 12951090

Literature References

PubMed DOI Target Context # Activities
12951090 10.1016/s0960-894x(03)00702-9 Peroxisome proliferator-activated receptor alpha 2
12951090 10.1016/s0960-894x(03)00702-9 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine