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Compound Detail

CHEMBL50253

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N=C(N)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50253
Phase Preclinical
Structure Type MOL
InChI Key FWMVNDTWIJETQQ-UHFFFAOYSA-N

Known Names

N'-[(3-Nitrophenyl)Sulfonyl]Carbonohydrazonic Diamide
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

259.2
MW (Da)
-0.73
ALogP
5
HBA
4
HBD
151.2
PSA (Ų)
0.24
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 C7H9N5O4S
MW 259.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -2.04

Activity Summary

Ki 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.77 6.77 170.0 1
Trypsin
CHEMBL2095204
 Ki 5.91 5.91 1235.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 170.0 nM 6.77 Inhibitory activity against human thrombin (using Chromozym TH as the substrate) 10794696
Trypsin Ki = 1235.0 nM 5.91 Inhibitory activity against human trypsin (using Chromozym TH as the substrate) 10794696

Literature References

PubMed DOI Target Context # Activities
10794696 10.1021/jm9903693 Prothrombin 1
10794696 10.1021/jm9903693 Trypsin 1

Data from ChEMBL 36 via Core Engine