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Compound Detail

CHEMBL2311593

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O=C(O)c1cc2c(/C=C\c3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311593
Phase Preclinical
Structure Type MOL
InChI Key ZWEPXWAPQHFGJL-SREVYHEPSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
5.95
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14F2O4
MW 392.36
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness 0.16

Activity Summary

IC50 10 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.43 5.43 3700.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.3 5.3 5000.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 5.24 5.24 5700.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 5.22 5.22 6000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.1 5.1 8000.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.07 5.07 8600.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 5.04 5.04 9200.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.02 5.02 9500.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.88 4.88 13100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3700.0 nM 5.43 Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5000.0 nM 5.3 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 5700.0 nM 5.24 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Low molecular weight protein-tyrosine phosphatase A IC50 = 6000.0 nM 5.22 Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8000.0 nM 5.1 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Dual specificity protein phosphatase 3 IC50 = 8600.0 nM 5.07 Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 9200.0 nM 5.04 Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ... 23305444
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 9500.0 nM 5.02 Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Receptor-type tyrosine-protein phosphatase C IC50 = 13100.0 nM 4.88 Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub... 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 Tyrosine-protein phosphatase non-receptor type 1 1
23305444 10.1021/jm301781p Low molecular weight protein-tyrosine phosphatase A 1

Data from ChEMBL 36 via Core Engine