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Compound Detail

CHEMBL300873

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N=C(N)NNS(=O)(=O)c1ccc(N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300873
Phase Preclinical
Structure Type MOL
InChI Key KRVIWYKEFBPEHO-UHFFFAOYSA-N

Known Names

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

Molecular Properties

229.3
MW (Da)
-1.05
ALogP
4
HBA
5
HBD
134.1
PSA (Ų)
0.19
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 C7H11N5O2S
MW 229.26
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.20

Activity Summary

Ki 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 7.04 7.04 91.0 1
Trypsin
CHEMBL2095204
 Ki 5.85 5.85 1425.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 91.0 nM 7.04 Inhibitory activity against human thrombin (using Chromozym TH as the substrate) 10794696
Trypsin Ki = 1425.0 nM 5.85 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