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Compound Detail

CHEMBL502013

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O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502013
Phase Preclinical
Structure Type MOL
InChI Key ABVSYWGFUNXYAC-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
2.77
ALogP
6
HBA
4
HBD
137.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17FN4O5S
MW 468.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.62

Activity Summary

IC50 11 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.0 6.0 1000.0 5
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.77 5.15 1691.0 3
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.74 4.74 18300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1000.0 nM 6.0 Inhibition of human recombinant SHP2 18680359
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1000.0 nM 6.0 Inhibition of GST-tagged Shp2 PTP domain (unknown origin) using DiFMUP as substr... 27391135
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1000.0 nM 6.0 Inhibition of SHP2 (unknown origin) 35157464
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1000.0 nM 6.0 Inhibition of SHP2 (unknown origin) 33773287
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1000.0 nM 6.0 Inhibition of SHP2 (unknown origin) 39303516
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1691.0 nM 5.77 Inhibition of PTP1B (unknown origin) 33773287
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 14500.0 nM 4.84 Inhibition of human recombinant PTP1B 18680359
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 14500.0 nM 4.84 Inhibition of PTP1B (unknown origin) 39303516
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 18300.0 nM 4.74 Inhibition of human recombinant SHP1 18680359
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 18300.0 nM 4.74 Inhibition of SHP1 (unknown origin) 33773287
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 18300.0 nM 4.74 Inhibition of SHP1 (unknown origin) 39303516

Literature References

PubMed DOI Target Context # Activities
18680359 10.1021/jm8002526 Tyrosine-protein phosphatase non-receptor type 11 1
18680359 10.1021/jm8002526 Tyrosine-protein phosphatase non-receptor type 6 1
18680359 10.1021/jm8002526 Tyrosine-protein phosphatase non-receptor type 1 1
27391135 10.1016/j.ejmech.2016.06.034 Tyrosine-protein phosphatase non-receptor type 11 1
35157464 10.1021/acs.jmedchem.1c02008 Tyrosine-protein phosphatase non-receptor type 11 1
33773287 10.1016/j.ejmech.2021.113356 Tyrosine-protein phosphatase non-receptor type 11 1
33773287 10.1016/j.ejmech.2021.113356 Tyrosine-protein phosphatase non-receptor type 6 1
33773287 10.1016/j.ejmech.2021.113356 Tyrosine-protein phosphatase non-receptor type 1 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