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Compound Detail

CHEMBL50889

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COc1ccc(S(=O)(=O)NN=C(N)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50889
Phase Preclinical
Structure Type MOL
InChI Key UZQQXMFCCICKHG-UHFFFAOYSA-N

Known Names

N'-[(4-Methoxyphenyl)Sulfonyl]Carbonohydrazonic Diamide
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

244.3
MW (Da)
-0.84
ALogP
4
HBA
3
HBD
119.8
PSA (Ų)
0.36
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 C8H12N4O3S
MW 244.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.99

Activity Summary

Ki 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.64 6.64 227.0 1
Trypsin
CHEMBL2095204
 Ki 5.89 5.89 1275.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 227.0 nM 6.64 Inhibitory activity against human thrombin (using Chromozym TH as the substrate) 10794696
Trypsin Ki = 1275.0 nM 5.89 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