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Compound Detail

CHEMBL4762771

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O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762771
Phase Preclinical
Structure Type MOL
InChI Key PKMKFRACKIHNRN-ATJXCDBQSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

510.4
MW (Da)
2.97
ALogP
10
HBA
2
HBD
197.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14N6O8S
MW 510.44
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.31

Activity Summary

IC50 8 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.16 7.16 70.0 3
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 5.68 5.68 2080.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.5 5.5 3170.0 2
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 70.0 nM 7.16 Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalyti... 32460492
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 70.0 nM 7.16 Inhibition of SHP2 (unknown origin) 35157464
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 70.0 nM 7.16 Inhibition of SHP2 (unknown origin) 39303516
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 2080.0 nM 5.68 Inhibition of SHP1 (unknown origin) using 6,8-difluoro-4-methylum-belliferylphos... 32460492
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 2080.0 nM 5.68 Inhibition of SHP1 (unknown origin) 39303516
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 3170.0 nM 5.5 Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylpho... 32460492
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 3170.0 nM 5.5 Inhibition of PTP1B (unknown origin) 39303516
Unchecked IC50 = 3400.0 nM 5.47 Inhibition of HGF-induced cell scattering in human HPAF-II cells incubated for 1... 33210922

Literature References

PubMed DOI Target Context # Activities
32460492 10.1021/acs.jmedchem.0c00249 Unchecked 1
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 1 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 6 1
33210922 10.1021/acs.jmedchem.0c01265 Unchecked 1
35157464 10.1021/acs.jmedchem.1c02008 Tyrosine-protein phosphatase non-receptor type 11 1
39303516 10.1016/j.ejmech.2024.116830 Tyrosine-protein phosphatase non-receptor type 11 1
39303516 10.1016/j.ejmech.2024.116830 Tyrosine-protein phosphatase non-receptor type 6 1
39303516 10.1016/j.ejmech.2024.116830 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine