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Compound Detail

CHEMBL3596431

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O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3596431
Phase Preclinical
Structure Type MOL
InChI Key KYLBEQUYHODPLX-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

365.2
MW (Da)
4.21
ALogP
5
HBA
3
HBD
82.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9BrN2O3S
MW 365.21
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.55

Activity Summary

IC50 7 meas. best 5.7
Ki 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 4.37 4.37 43000.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.3 4.3 50000.0 1
Laforin
CHEMBL2311242
 IC50 4.25 4.25 56000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.19 4.19 65000.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 4.16 4.16 69000.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1500.0 nM 5.82 Non-competitive inhibition of Mycobacterium tuberculosis protein tyrosine phosph... 25505942
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of Mycobacterium tuberculosis protein tyrosine phosphatase B expresse... 25505942
Dual specificity protein phosphatase 3 IC50 = 43000.0 nM 4.37 Inhibition of human VHR using pNPP substrate by spectrophotometry 25505942
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 50000.0 nM 4.3 Inhibition of human SHP2 using pNPP substrate by spectrophotometry 25505942
Laforin IC50 = 56000.0 nM 4.25 Inhibition of human laforin using pNPP substrate by spectrophotometry 25505942
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 65000.0 nM 4.19 Inhibition of human PTP1B using pNPP substrate by spectrophotometry 25505942
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 69000.0 nM 4.16 Inhibition of human PTP-Meg2 using pNPP substrate by spectrophotometry 25505942
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 78000.0 nM 4.11 Inhibition of human SHP1 using pNPP substrate by spectrophotometry 25505942

Literature References

PubMed DOI Target Context # Activities
25505942 10.1039/c4md00099d Unchecked 12
25505942 10.1039/c4md00099d Laforin 1
25505942 10.1039/c4md00099d Dual specificity protein phosphatase 3 1
25505942 10.1039/c4md00099d Receptor-type tyrosine-protein phosphatase epsilon 1
25505942 10.1039/c4md00099d Receptor-type tyrosine-protein phosphatase C 1
25505942 10.1039/c4md00099d Tyrosine-protein phosphatase non-receptor type 9 1
25505942 10.1039/c4md00099d Tyrosine-protein phosphatase non-receptor type 6 1
25505942 10.1039/c4md00099d Tyrosine-protein phosphatase non-receptor type 11 1
25505942 10.1039/c4md00099d Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine