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Compound Detail

CHEMBL258670

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O=C1C=CC2=C(Oc3c(ccc(O)c3O)/C2=C\C=C(O)O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258670
Phase Preclinical
Structure Type MOL
InChI Key GOMNYLPSNVXJKM-XVNBXDOJSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.2
MW (Da)
1.79
ALogP
7
HBA
4
HBD
124.3
PSA (Ų)
0.27
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 C16H10O7
MW 314.25
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.29

Activity Summary

IC50 6 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.96 4.5975 11000.0 4
Cruzipain
CHEMBL3563
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of beta-lactamase AmpC 18333608
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of malate dehydrogenase 18333608
Unchecked IC50 = 24000.0 nM 4.62 Inhibition of chymotrypsin 18333608
Unchecked IC50 = 77000.0 nM 4.11 Inhibition of malate dehydrogenase in presence of 0.1% Triton X-100 18333608
Cruzipain IC50 = 95000.0 nM 4.02 Inhibition of cruzain 18333608

Literature References

PubMed DOI Target Context # Activities
18333608 10.1021/jm701500e Unchecked 6
18333608 10.1021/jm701500e Cruzipain 2

Data from ChEMBL 36 via Core Engine