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Compound Detail

CHEMBL453861

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O=C(O)c1ccc(/C=C/c2cc(Br)c(O)c(C(=O)O)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453861
Phase Preclinical
Structure Type MOL
InChI Key HBBUDOGGTKQWCW-OWOJBTEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.2
MW (Da)
3.43
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.61
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 C16H11BrO6
MW 379.16
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.46

Activity Summary

IC50 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 64000.0 nM 4.19 Inhibition of PTP1B 18722777

Literature References

PubMed DOI Target Context # Activities
18722777 10.1016/j.bmc.2008.07.090 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine