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Compound Detail

CHEMBL501993

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O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501993
Phase Preclinical
Structure Type MOL
InChI Key IFVGQKHFUZRWNA-ZPZFBZIMSA-L
Parent Compound CHEMBL472004
Active Moiety CHEMBL472004
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
4.00
ALogP
8
HBA
3
HBD
166.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11N3Na2O7S2
MW 503.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.52 6.256 300.0 5
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.32 6.32 483.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 5.38 5.335 4190.0 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 = 300.0 nM 6.52 Inhibition of human recombinant SHP2 18680359
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 300.0 nM 6.52 Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichi... 27347692
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 320.0 nM 6.5 Inhibition of SHP-2 21420867
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 410.0 nM 6.39 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 483.0 nM 6.32 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -
Dual specificity protein phosphatase 6 IC50 = 4190.0 nM 5.38 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 4500.0 nM 5.35 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Dual specificity protein phosphatase 6 IC50 = 5100.0 nM 5.29 PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi... -

Literature References

PubMed DOI Target Context # Activities
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 11 2
18680359 10.1021/jm8002526 Tyrosine-protein phosphatase non-receptor type 11 1
21420867 10.1016/j.bmc.2011.02.047 Tyrosine-protein phosphatase non-receptor type 11 1
27347692 10.1021/acs.jmedchem.6b00680 Tyrosine-protein phosphatase non-receptor type 11 1

Data from ChEMBL 36 via Core Engine