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Compound Detail

CHEMBL401525

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CCOc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401525
Phase Preclinical
Structure Type MOL
InChI Key NFVXLHJYXFZJIL-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.40
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.52
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 C15H13N3O5S2
MW 379.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.49

Activity Summary

IC50 1 meas. best 4.39
Ki 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 4.69 4.69 20400.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.39 4.39 40900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 20400.0 nM 4.69 Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 by doubl... 19362487
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 40900.0 nM 4.39 Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 assessed... 19362487

Literature References

PubMed DOI Target Context # Activities
29778528 10.1016/j.bmc.2018.05.015 Escherichia coli 12
19362487 10.1016/j.bmc.2009.03.042 Tyrosine-protein phosphatase non-receptor type 1 8
29778528 10.1016/j.bmc.2018.05.015 Pseudomonas aeruginosa 6
29778528 10.1016/j.bmc.2018.05.015 Bacillus cereus 5
18424136 10.1016/j.bmcl.2008.03.086 Rattus norvegicus 4
29778528 10.1016/j.bmc.2018.05.015 Staphylococcus aureus 3
18424136 10.1016/j.bmcl.2008.03.086 11-beta-hydroxysteroid dehydrogenase 1 1
19362487 10.1016/j.bmc.2009.03.042 Rattus norvegicus 1
29778528 10.1016/j.bmc.2018.05.015 Vero 1
29778528 10.1016/j.bmc.2018.05.015 CCRF-CEM 1
29778528 10.1016/j.bmc.2018.05.015 PBMC 1

Data from ChEMBL 36 via Core Engine