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Compound Detail

CHEMBL4647367

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O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647367
Phase Preclinical
Structure Type MOL
InChI Key CXXIUJZSLPZZIM-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

367.7
MW (Da)
3.78
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9ClF3NO3
MW 367.71
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.42

Activity Summary

IC50 8 meas. best 8.19
Ki 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 Ki 8.57 8.57 2.7 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 8.19 7.12 6.4 6
Phosphotyrosine-protein phosphatase PTPB
CHEMBL4540
 IC50 8.19 8.19 6.4 1
Triple specificity protein phosphatase PtpB
CHEMBL6066201
 IC50 8.19 8.19 6.4 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase Ki = 2.7 nM 8.57 Competitive inhibition of Mycobacterium tuberculosis PTPB expressed in Escherich... 32787087
Phosphotyrosine protein phosphatase IC50 = 6.4 nM 8.19 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... 32787087
Phosphotyrosine-protein phosphatase PTPB IC50 = 6.4 nM 8.19 Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as s... 36150342
Phosphotyrosine protein phosphatase IC50 = 6.4 nM 8.19 Inhibition of Mycobacterium tuberculosis ptpB 37348296
Triple specificity protein phosphatase PtpB IC50 = 6.4 nM 8.19 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Phosphotyrosine protein phosphatase IC50 = 25.0 nM 7.6 Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 91.0 nM 7.04 Inhibition of Mycobacterium tuberculosis PTPB I207A mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 374.0 nM 6.43 Inhibition of Mycobacterium tuberculosis PTPB I207K mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 5400.0 nM 5.27 Inhibition of Mycobacterium tuberculosis PTPB F161S mutant expressed in Escheric... 32787087

Literature References

PubMed DOI Target Context # Activities
32787087 10.1021/acs.jmedchem.0c00302 Unchecked 32
32787087 10.1021/acs.jmedchem.0c00302 Phosphotyrosine protein phosphatase 21
32787087 10.1021/acs.jmedchem.0c00302 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 4
32787087 10.1021/acs.jmedchem.0c00302 RAC-alpha serine/threonine-protein kinase 4
32787087 10.1021/acs.jmedchem.0c00302 MAP kinase p38 4
32787087 10.1021/acs.jmedchem.0c00302 No relevant target 2
32787087 10.1021/acs.jmedchem.0c00302 ADMET 2
32787087 10.1021/acs.jmedchem.0c00302 Laforin 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
37348296 10.1016/j.ejmech.2023.115571 Phosphotyrosine protein phosphatase 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 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 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