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Compound Detail

CHEMBL2316903

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O=C(O)c1cc2c(C#Cc3ccccc3)c(-c3ccccc3)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316903
Phase Preclinical
Structure Type MOL
InChI Key IFYDYBOAXSAUAD-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.90
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.50
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 C23H14O4
MW 354.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness 0.07

Activity Summary

IC50 11 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 6.16 700.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.4 5.4 4000.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.31 5.31 4900.0 2
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 5.31 5.31 4900.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.3 5.3 5000.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 5.13 5.13 7400.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.96 4.96 11000.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.89 4.89 13000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.84 4.84 14600.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 700.0 nM 6.16 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 4000.0 nM 5.4 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4900.0 nM 5.31 Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 4900.0 nM 5.31 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4900.0 nM 5.31 Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o... 23713581
Dual specificity protein phosphatase 3 IC50 = 5000.0 nM 5.3 Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Low molecular weight protein-tyrosine phosphatase A IC50 = 7400.0 nM 5.13 Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 11000.0 nM 4.96 Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Receptor-type tyrosine-protein phosphatase C IC50 = 13000.0 nM 4.89 Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 14600.0 nM 4.84 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su... 23305444
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 15100.0 nM 4.82 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 Unchecked 1
23305444 10.1021/jm301781p Low molecular weight protein-tyrosine phosphatase A 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