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Compound Detail

CHEMBL4104972

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CC(C)(C)c1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104972
Phase Preclinical
Structure Type MOL
InChI Key UOJUZRNRRRQHCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.17
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.71
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 C19H18O4
MW 310.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.77

Activity Summary

IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.04 7.04 90.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 90.8 nM 7.04 Inhibition of butter milk xanthine oxidase (unknown origin) assessed as reductio... 28478180

Literature References

PubMed DOI Target Context # Activities
28478180 10.1016/j.ejmech.2017.04.031 Unchecked 2

Data from ChEMBL 36 via Core Engine