Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4637459

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637459
Phase Preclinical
Structure Type MOL
InChI Key ALIJNJWQOZKBPP-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
3.13
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.62
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 C17H10F3NO3
MW 333.27
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.02

Activity Summary

IC50 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 7.82 6.636 15.0 5
Triple specificity protein phosphatase PtpB
CHEMBL6066201
 IC50 7.82 7.82 15.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.7167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 15.0 nM 7.82 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... 32787087
Triple specificity protein phosphatase PtpB IC50 = 15.0 nM 7.82 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Phosphotyrosine protein phosphatase IC50 = 43.0 nM 7.37 Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 190.0 nM 6.72 Inhibition of Mycobacterium tuberculosis PTPB I207A mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 627.0 nM 6.2 Inhibition of Mycobacterium tuberculosis PTPB I207K mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 8500.0 nM 5.07 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 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 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
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 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