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Compound Detail

CHEMBL129040

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O=c1c(O)c(-c2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129040
Phase Preclinical
Structure Type MOL
InChI Key YSWWAKJDYMKMGU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
0.66
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.65
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 C10H6O3
MW 174.16
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 4.22
Kd 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 4.6 4.6 25000.0 1
Unchecked
CHEMBL612545
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 25000.0 nM 4.6 Compound was tested for inhibition of Protein tyrosine phosphatase (PTP1B) 14698165
Unchecked IC50 = 60000.0 nM 4.22 Compound was tested for inhibition of Protein tyrosine phosphatase (PTP1B) 14698165

Literature References

PubMed DOI Target Context # Activities
14698165 10.1016/j.bmcl.2003.10.058 Unchecked 2
21413808 10.1021/jm1013693 No relevant target 1

Data from ChEMBL 36 via Core Engine