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

CHEMBL1765357

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=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765357
Phase Preclinical
Structure Type MOL
InChI Key VIQSBJOMLQLAKC-ATJXCDBQSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
3.06
ALogP
8
HBA
2
HBD
154.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N5O6S
MW 465.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.48

Activity Summary

IC50 10 meas. best 7.22
Ki 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.22 5.9367 60.0 6
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 Ki 6.16 6.16 700.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.72 4.72 19000.0 2
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.52 4.52 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 60.0 nM 7.22 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Tyrosine-protein phosphatase non-receptor type 11 Ki = 700.0 nM 6.16 Inhibition of SHP-2 21420867
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2100.0 nM 5.68 Inhibition of human recombinant SHP2 PTP domain (225 to 541) using pNPP as subst... 25921264
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2100.0 nM 5.68 Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 (225 to ... 32460492
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2100.0 nM 5.68 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2100.0 nM 5.68 Inhibition of human SHP2 (225 to 541 residues) using pNPP as substrate by microp... 32061959
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2100.0 nM 5.68 Inhibition of SHP2 (unknown origin) 32738411
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 19000.0 nM 4.72 Inhibition of N-terminal His6-tagged TEV cleavage site-fused human PTP1B (2 to 2... 32460492
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 19000.0 nM 4.72 Inhibition of PTP1B (unknown origin) 32738411
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 30000.0 nM 4.52 Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP1 (222 to ... 32460492
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 30000.0 nM 4.52 Inhibition of SHP1 (unknown origin) 32738411

Literature References

PubMed DOI Target Context # Activities
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 11 2
32738411 10.1016/j.ejmech.2020.112657 Unchecked 2
21420867 10.1016/j.bmc.2011.02.047 Tyrosine-protein phosphatase non-receptor type 11 1
25921264 10.1016/j.bmc.2015.03.075 Tyrosine-protein phosphatase non-receptor type 11 1
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 6 1
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 11 1
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 1 1
32061959 10.1016/j.ejmech.2020.112117 Tyrosine-protein phosphatase non-receptor type 11 1
32738411 10.1016/j.ejmech.2020.112657 Tyrosine-protein phosphatase non-receptor type 11 1
32738411 10.1016/j.ejmech.2020.112657 Tyrosine-protein phosphatase non-receptor type 6 1
32738411 10.1016/j.ejmech.2020.112657 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine