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Compound Detail

CHEMBL4637373

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O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637373
Phase Preclinical
Structure Type MOL
InChI Key LUVQLVJTOZVLDB-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.2
MW (Da)
3.89
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.55
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 C17H9BrF3NO3
MW 412.16
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

IC50 12 meas. best 8.39
Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 Ki 8.92 8.92 1.2 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 8.39 6.898 4.1 5
Triple specificity protein phosphatase PtpB
CHEMBL6066201
 IC50 8.39 8.39 4.1 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.82 4.82 15200.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.79 4.79 16400.0 2
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.47 4.47 33800.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.9167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase Ki = 1.2 nM 8.92 Competitive inhibition of Mycobacterium tuberculosis PTPB expressed in Escherich... 32787087
Phosphotyrosine protein phosphatase IC50 = 4.1 nM 8.39 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... 32787087
Triple specificity protein phosphatase PtpB IC50 = 4.1 nM 8.39 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Phosphotyrosine protein phosphatase IC50 = 21.0 nM 7.68 Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 75.0 nM 7.12 Inhibition of Mycobacterium tuberculosis PTPB I207A mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 684.0 nM 6.17 Inhibition of Mycobacterium tuberculosis PTPB I207K mutant expressed in Escheric... 32787087
Phosphotyrosine protein phosphatase IC50 = 7400.0 nM 5.13 Inhibition of Mycobacterium tuberculosis PTPB F161S mutant expressed in Escheric... 32787087
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 15200.0 nM 4.82 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 15200.0 nM 4.82 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 16400.0 nM 4.79 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-... 32787087
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 16400.0 nM 4.79 Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl ph... -
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 33800.0 nM 4.47 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-n... 32787087
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 33800.0 nM 4.47 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 Phosphotyrosine protein phosphatase 6
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