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Compound Detail

CHEMBL2316900

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O=C(O)c1cc2c(C#CCO)c(-c3ccccc3)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316900
Phase Preclinical
Structure Type MOL
InChI Key RSHMBMATQNHXMT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
2.85
ALogP
4
HBA
3
HBD
90.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12O5
MW 308.29
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.46

Activity Summary

IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22000.0 nM 4.66 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... 23305444

Literature References

PubMed DOI Target Context # Activities
23305444 10.1021/jm301781p Dual specificity protein phosphatase 3 1
23305444 10.1021/jm301781p Receptor-type tyrosine-protein phosphatase C 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 9 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 22 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 11 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 6 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 2 1
23305444 10.1021/jm301781p Unchecked 1
23305444 10.1021/jm301781p Low molecular weight protein-tyrosine phosphatase A 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine