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Compound Detail

CHEMBL420314

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CCCc1c(-c2ccccc2)[nH]c2ccc(C(=O)O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420314
Phase Preclinical
Structure Type MOL
InChI Key ZWRNYSQQQUDQKR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
4.49
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO2
MW 279.34
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.23

Activity Summary

Ki 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 5.43 5.43 3715.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 3715.35 nM 5.43 Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR ... 10612594

Literature References

PubMed DOI Target Context # Activities
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor gamma 2
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor alpha 1
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine