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Compound Detail

CHEMBL2316906

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O=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316906
Phase Preclinical
Structure Type MOL
InChI Key QRYRNLXHTNVLET-UHFFFAOYSA-N
16
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

390.3
MW (Da)
5.18
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.46
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 C23H12F2O4
MW 390.34
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.14

Activity Summary

IC50 17 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.27 7.27 54.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.89 5.89 1300.0 2
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 5.8 5.8 1600.0 1
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 5.72 5.72 1900.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.66 5.66 2200.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 5.64 5.64 2300.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 5.64 5.64 2300.0 1
Dual specificity protein phosphatase 22
CHEMBL3924
 IC50 5.54 5.54 2900.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 5.54 5.54 2900.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.48 5.48 3300.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 5.39 5.39 4100.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.35 5.35 4500.0 1
Receptor-type tyrosine-protein phosphatase gamma
CHEMBL4905
 IC50 5.3 5.3 5000.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.28 5.28 5300.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.21 5.21 6100.0 1
Dual specificity protein phosphatase CDC14A
CHEMBL1772926
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 54.0 nM 7.27 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 1300.0 nM 5.89 Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 1300.0 nM 5.89 Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o... 23713581
Low molecular weight protein-tyrosine phosphatase A IC50 = 1600.0 nM 5.8 Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 1900.0 nM 5.72 Inhibition of FAP1 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2200.0 nM 5.66 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 2300.0 nM 5.64 Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ... 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 phosphotyrosine protein phosphatase IC50 = 2900.0 nM 5.54 Inhibition of LMWPTP (unknown origin) expressed in Escherichia coli using pNPP s... 23305444
Dual specificity protein phosphatase 22 IC50 = 2900.0 nM 5.54 Inhibition of VHX (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 3300.0 nM 5.48 Inhibition of HEPTP (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Receptor-type tyrosine-protein phosphatase C IC50 = 4100.0 nM 5.39 Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 4500.0 nM 5.35 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Receptor-type tyrosine-protein phosphatase gamma IC50 = 5000.0 nM 5.3 Inhibition of PTPgamma (unknown origin) expressed in Escherichia coli using pNPP... 23305444
Dual specificity protein phosphatase 3 IC50 = 5300.0 nM 5.28 Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 6100.0 nM 5.21 Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Dual specificity protein phosphatase CDC14A IC50 = 21000.0 nM 4.68 Inhibition of CDC14A (unknown origin) expressed in Escherichia coli using pNPP s... 23305444

Literature References

PubMed DOI Target Context # Activities
23305444 10.1021/jm301781p Receptor-type tyrosine-protein phosphatase C 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 Unchecked 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 gamma 1
23305444 10.1021/jm301781p Dual specificity protein phosphatase 3 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