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Compound Detail

CHEMBL148730

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CC(=O)CC(c1ccccc1)c1c(O)oc2ccc(O)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148730
Phase Preclinical
Structure Type MOL
InChI Key JFCOGWFGPAUYNK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
3.32
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.77
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 C19H16O5
MW 324.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.49

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12800.0 nM 4.89 Inhibition of rat microsomal VKER 17275317

Literature References

PubMed DOI Target Context # Activities
4020838 10.1021/jm00146a004 Rattus norvegicus 6
17275317 10.1016/j.bmc.2007.01.014 Unchecked 1

Data from ChEMBL 36 via Core Engine