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Compound Detail

CHEMBL2316901

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C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316901
Phase Preclinical
Structure Type MOL
InChI Key BGKWXWITXXDDOF-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
3.48
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.70
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 C17H10O4
MW 278.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.25

Activity Summary

IC50 7 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7300.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.51 4.51 31000.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.3 4.3 50000.0 2
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 4.2 4.2 63000.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.1 4.1 80000.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7300.0 nM 5.14 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 31000.0 nM 4.51 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 50000.0 nM 4.3 Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 50000.0 nM 4.3 Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown o... 23713581
Low molecular weight protein-tyrosine phosphatase A IC50 = 63000.0 nM 4.2 Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin... 23305444
Receptor-type tyrosine-protein phosphatase C IC50 = 80000.0 nM 4.1 Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 85000.0 nM 4.07 Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ... 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 Low molecular weight protein-tyrosine phosphatase A 1
23305444 10.1021/jm301781p Unchecked 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 1 1
23713581 10.1021/jm400248c Tyrosine-protein phosphatase non-receptor type 22 1

Data from ChEMBL 36 via Core Engine