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Compound Detail

CHEMBL4632818

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CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1cccc(NC(=O)C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4632818
Phase Preclinical
Structure Type MOL
InChI Key GNKSSXOYTYJLKA-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
1.58
ALogP
5
HBA
4
HBD
127.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O6
MW 368.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

IC50 10 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 6.8 6.8 160.0 1
Triple specificity protein phosphatase PtpB
CHEMBL6066201
 IC50 6.8 6.8 160.0 1
Receptor-type tyrosine-protein phosphatase beta
CHEMBL2706
 IC50 4.94 4.94 11500.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.46 34500.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.42 4.42 38500.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.35 4.35 45100.0 2
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.32 4.32 47500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 160.0 nM 6.8 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... 32787087
Triple specificity protein phosphatase PtpB IC50 = 160.0 nM 6.8 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Receptor-type tyrosine-protein phosphatase beta IC50 = 11500.0 nM 4.94 Inhibition of PTPB (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Unchecked IC50 = 34500.0 nM 4.46 Inhibition of Leishmania major PTP1 expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 38500.0 nM 4.42 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 38500.0 nM 4.42 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 45100.0 nM 4.35 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-... 32787087
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 45100.0 nM 4.35 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 47500.0 nM 4.32 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 47500.0 nM 4.32 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -

Literature References

PubMed DOI Target Context # Activities
32787087 10.1021/acs.jmedchem.0c00302 Unchecked 2
32787087 10.1021/acs.jmedchem.0c00302 Laforin 1
32787087 10.1021/acs.jmedchem.0c00302 Receptor-type tyrosine-protein phosphatase epsilon 1
32787087 10.1021/acs.jmedchem.0c00302 Dual specificity protein phosphatase 3 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 5 1
32787087 10.1021/acs.jmedchem.0c00302 Dual specificity protein phosphatase CDC14A 1
32787087 10.1021/acs.jmedchem.0c00302 Receptor-type tyrosine-protein phosphatase C 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 12 1
32787087 10.1021/acs.jmedchem.0c00302 Dual specificity protein phosphatase 10 1
32787087 10.1021/acs.jmedchem.0c00302 Dual specificity protein phosphatase 6 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 9 1
32787087 10.1021/acs.jmedchem.0c00302 Phosphotyrosine protein phosphatase 1
32787087 10.1021/acs.jmedchem.0c00302 Receptor-type tyrosine-protein phosphatase eta 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 13 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 7 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 22 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 2 1
32787087 10.1021/acs.jmedchem.0c00302 Low molecular weight protein-tyrosine phosphatase A 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 6 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine