Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2316902

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316902
Phase Preclinical
Structure Type MOL
InChI Key BEVZTTHCKAIJNU-UHFFFAOYSA-N
18
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
5.92
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H13F3O4
MW 422.36
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.31

Activity Summary

IC50 19 meas. best 7.42
Ki 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.42 7.42 38.0 1
Phosphotyrosine-protein phosphatase PTPB
CHEMBL4540
 IC50 7.42 7.42 38.0 1
Unchecked
CHEMBL612545
 Ki 7.36 7.36 44.0 1
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 5.89 5.89 1300.0 1
Dual specificity protein phosphatase 22
CHEMBL3924
 IC50 5.85 5.85 1400.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.75 5.75 1800.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.72 5.72 1900.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.7 5.7 2000.0 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.68 5.68 2100.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 5.64 5.64 2300.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 5.6 5.6 2500.0 1
Receptor-type tyrosine-protein phosphatase gamma
CHEMBL4905
 IC50 5.58 5.58 2600.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 5.38 5.38 4200.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 5.37 5.37 4300.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 5.37 5.37 4300.0 1
Dual specificity protein phosphatase CDC14A
CHEMBL1772926
 IC50 5.22 5.22 6000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.17 5.17 6700.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.89 4.89 13000.0 1
Laforin
CHEMBL2311242
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine-protein phosphatase PTPB IC50 = 38.0 nM 7.42 Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as s... 36150342
Unchecked IC50 = 38.0 nM 7.42 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... 23305444
Unchecked Ki = 44.0 nM 7.36 Noncompetitive inhibition of Mycobacterium tuberculosis PTPB expressed in Escher... 23305444
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 1300.0 nM 5.89 Inhibition of FAP1 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Dual specificity protein phosphatase 22 IC50 = 1400.0 nM 5.85 Inhibition of VHX (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1800.0 nM 5.75 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Dual specificity protein phosphatase 3 IC50 = 1900.0 nM 5.72 Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2000.0 nM 5.7 Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2000.0 nM 5.7 Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o... 23713581
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2100.0 nM 5.68 Inhibition of HEPTP (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 2300.0 nM 5.64 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Low molecular weight protein-tyrosine phosphatase A IC50 = 2500.0 nM 5.6 Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin... 23305444
Receptor-type tyrosine-protein phosphatase gamma IC50 = 2600.0 nM 5.58 Inhibition of PTPgamma (unknown origin) expressed in Escherichia coli using pNPP... 23305444
Receptor-type tyrosine-protein phosphatase C IC50 = 4200.0 nM 5.38 Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Low molecular weight phosphotyrosine protein phosphatase IC50 = 4300.0 nM 5.37 Inhibition of LMWPTP (unknown origin) expressed in Escherichia coli using pNPP s... 23305444
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 4300.0 nM 5.37 Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ... 23305444
Dual specificity protein phosphatase CDC14A IC50 = 6000.0 nM 5.22 Inhibition of CDC14A (unknown origin) expressed in Escherichia coli using pNPP s... 23305444
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 6700.0 nM 5.17 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 13000.0 nM 4.89 Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Laforin IC50 = 40000.0 nM 4.4 Inhibition of Laforin (unknown origin) expressed in Escherichia coli using pNPP ... 23305444

Literature References

PubMed DOI Target Context # Activities
23305444 10.1021/jm301781p Unchecked 26
23305444 10.1021/jm301781p Dual specificity protein phosphatase 3 1
36150342 10.1016/j.bmc.2022.117006 Phosphotyrosine-protein phosphatase PTPB 1
23713581 10.1021/jm400248c Tyrosine-protein phosphatase non-receptor type 22 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
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 2 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 6 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 11 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 22 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 9 1
23305444 10.1021/jm301781p Receptor-type tyrosine-protein phosphatase C 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 13 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 7 1
23305444 10.1021/jm301781p Laforin 1
23305444 10.1021/jm301781p Dual specificity protein phosphatase 22 1
23305444 10.1021/jm301781p Low molecular weight phosphotyrosine protein phosphatase 1
23305444 10.1021/jm301781p Dual specificity protein phosphatase CDC14A 1
23305444 10.1021/jm301781p Receptor-type tyrosine-protein phosphatase alpha 1
23305444 10.1021/jm301781p Receptor-type tyrosine-protein phosphatase F 1

Data from ChEMBL 36 via Core Engine