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Compound Detail

CHEMBL2316898

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O=C(O)c1cc2c(CCc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316898
Phase Preclinical
Structure Type MOL
InChI Key YNJPEZCBLHRGMZ-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
5.43
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17FO4
MW 376.38
Aromatic Rings 4
Heavy Atoms 28

Activity Summary

IC50 10 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.96 4.96 10900.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.94 4.94 11500.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.91 4.91 12400.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 4.66 4.66 22000.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 4.54 4.54 29000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.48 4.48 33000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 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 IC50 = 2000.0 nM 5.7 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 10900.0 nM 4.96 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 11500.0 nM 4.94 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 12400.0 nM 4.91 Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Dual specificity protein phosphatase 3 IC50 = 22000.0 nM 4.66 Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Low molecular weight protein-tyrosine phosphatase A IC50 = 29000.0 nM 4.54 Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 33000.0 nM 4.48 Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 60000.0 nM 4.22 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su... 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 Tyrosine-protein phosphatase non-receptor type 1 1
23305444 10.1021/jm301781p Unchecked 1
23305444 10.1021/jm301781p Low molecular weight protein-tyrosine phosphatase A 1

Data from ChEMBL 36 via Core Engine