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Compound Detail

CHEMBL214303

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O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214303
Phase Preclinical
Structure Type MOL
InChI Key TYCNXOAPQGVAQU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

284.2
MW (Da)
0.11
ALogP
5
HBA
2
HBD
124.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H8N2O6S
MW 284.25
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.45 4.45 35200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 35200.0 nM 4.45 Inhibition of Anthrax lethal factor activity by microplate assay 16913712

Literature References

PubMed DOI Target Context # Activities
16913712 10.1021/jm0605132 Lethal factor 1
21669525 10.1016/j.bmcl.2011.05.078 Tyrosine-protein phosphatase non-receptor type 11 1

Data from ChEMBL 36 via Core Engine