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Compound Detail

CHEMBL4794972

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Cc1c(Br)cc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794972
Phase Preclinical
Structure Type MOL
InChI Key DWUBYIFZVUOBSF-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

463.1
MW (Da)
4.09
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13Br2NO4S
MW 463.15
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.70

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL3593153
 IC50 6.7 6.7 200.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL5169132
 IC50 6.52 6.52 300.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 5.28 5.28 5290.0 2
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.14 4.14 72000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2426.91 ng.hr.mL-1 Mus musculus
AUC 967.98 ng.hr.mL-1 Mus musculus
AUC 17182.87 ng.hr.mL-1 Rattus norvegicus
CL 34.9 mL.min-1.kg-1 Mus musculus
Cmax 1020.0 nM Mus musculus
Cmax 4940.0 nM Mus musculus
Cmax 6120.0 nM Rattus norvegicus
F 50.0 % Mus musculus
Fu 0.006 - Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 5.2 hr Mus musculus
T1/2 3.0 hr Rattus norvegicus
Tmax 2.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Low molecular weight phosphotyrosine protein phosphatase IC50 = 200.0 nM 6.7 Inhibition of N-terminal His-tagged full length mouse LMW-PTP expressed in Esche... 36197449
Low molecular weight phosphotyrosine protein phosphatase IC50 = 300.0 nM 6.52 Inhibition of N-terminal His-tagged full length rat LMW-PTP expressed in Escheri... 36197449
Low molecular weight phosphotyrosine protein phosphatase IC50 = 5290.0 nM 5.28 Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escheri... 27676368
Low molecular weight phosphotyrosine protein phosphatase IC50 = 5290.0 nM 5.28 Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 at 10 ... 36197449
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 72300.0 nM 4.14 Inhibition of His-tagged PTP-PEST (unknown origin) expressed in Escherichia coli... 27676368
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 72000.0 nM 4.14 Inhibition of PEST(unknown origin) 36197449

Literature References

PubMed DOI Target Context # Activities
36197449 10.1021/acs.jmedchem.2c01143 ADMET 21
36197449 10.1021/acs.jmedchem.2c01143 Low molecular weight phosphotyrosine protein phosphatase 3
27676368 10.1021/acs.jmedchem.6b00993 Tyrosine-protein phosphatase non-receptor type 1 2
27676368 10.1021/acs.jmedchem.6b00993 Low molecular weight phosphotyrosine protein phosphatase 2
27676368 10.1021/acs.jmedchem.6b00993 Tyrosine-protein phosphatase non-receptor type 11 2
27676368 10.1021/acs.jmedchem.6b00993 Receptor-type tyrosine-protein phosphatase F 1
27676368 10.1021/acs.jmedchem.6b00993 Receptor-type tyrosine-protein phosphatase mu 1
27676368 10.1021/acs.jmedchem.6b00993 Receptor-type tyrosine-protein phosphatase S 1
27676368 10.1021/acs.jmedchem.6b00993 Receptor-type tyrosine-protein phosphatase epsilon 1
27676368 10.1021/acs.jmedchem.6b00993 Receptor-type tyrosine-protein phosphatase gamma 1
27676368 10.1021/acs.jmedchem.6b00993 Receptor-type tyrosine-protein phosphatase beta 1
27676368 10.1021/acs.jmedchem.6b00993 Receptor-type tyrosine-protein phosphatase alpha 1
27676368 10.1021/acs.jmedchem.6b00993 Tyrosine-protein phosphatase non-receptor type 2 1
27676368 10.1021/acs.jmedchem.6b00993 Receptor-type tyrosine-protein phosphatase C 1
27676368 10.1021/acs.jmedchem.6b00993 Tyrosine-protein phosphatase non-receptor type 12 1
27676368 10.1021/acs.jmedchem.6b00993 Tyrosine-protein phosphatase non-receptor type 13 1
27676368 10.1021/acs.jmedchem.6b00993 Unchecked 1
27676368 10.1021/acs.jmedchem.6b00993 Tyrosine-protein phosphatase non-receptor type 9 1
27676368 10.1021/acs.jmedchem.6b00993 Tyrosine-protein phosphatase non-receptor type 7 1
27676368 10.1021/acs.jmedchem.6b00993 Tyrosine-protein phosphatase non-receptor type 22 1

Data from ChEMBL 36 via Core Engine