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Compound Detail

CHEMBL4638011

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O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4638011
Phase Preclinical
Structure Type MOL
InChI Key IPTNWUSXZLVWFT-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
3.27
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.47
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 C17H9F4NO3
MW 351.26
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.39

Activity Summary

IC50 6 meas. best 7.92
Ki 1 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 Ki 8.31 8.31 4.9 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 7.92 6.662 12.0 5
Triple specificity protein phosphatase PtpB
CHEMBL6066201
 IC50 7.92 7.92 12.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.067 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase Ki = 4.9 nM 8.31 Competitive inhibition of Mycobacterium tuberculosis PTPB expressed in Escherich... 32787087
Phosphotyrosine protein phosphatase IC50 = 12.0 nM 7.92 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... 32787087
Triple specificity protein phosphatase PtpB IC50 = 12.0 nM 7.92 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Phosphotyrosine protein phosphatase IC50 = 40.0 nM 7.4 Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 161.0 nM 6.79 Inhibition of Mycobacterium tuberculosis PTPB I207A mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 698.0 nM 6.16 Inhibition of Mycobacterium tuberculosis PTPB I207K mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 9100.0 nM 5.04 Inhibition of Mycobacterium tuberculosis PTPB F161S mutant expressed in Escheric... 32787087

Literature References

PubMed DOI Target Context # Activities
32787087 10.1021/acs.jmedchem.0c00302 Phosphotyrosine protein phosphatase 8
32787087 10.1021/acs.jmedchem.0c00302 Unchecked 5
32787087 10.1021/acs.jmedchem.0c00302 No relevant target 2
32787087 10.1021/acs.jmedchem.0c00302 ADMET 2
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 11 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 1 1
32787087 10.1021/acs.jmedchem.0c00302 Tyrosine-protein phosphatase non-receptor type 6 1

Data from ChEMBL 36 via Core Engine