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Compound Detail

CHEMBL141290

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Cc1c(C)c2c(c(C)c1O)C(C(=O)O)C(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141290
Phase Preclinical
Structure Type MOL
InChI Key UBXXQJONERHQJF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.66
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18O4
MW 250.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.64

Activity Summary

IC50 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 27000.0 nM 4.57 In vitro inhibition of lipid autoxidation (TBARS formation) of rat brain homogen... 7853338

Literature References

PubMed DOI Target Context # Activities
7853338 10.1021/jm00003a008 Rattus norvegicus 1
7853338 10.1021/jm00003a008 Unchecked 1

Data from ChEMBL 36 via Core Engine