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Compound Detail

CHEMBL51971

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

Basic Information

ChEMBL ID CHEMBL51971
Phase Preclinical
Structure Type MOL
InChI Key XOQIWCHDHWKJGW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
-0.86
ALogP
4
HBA
5
HBD
145.9
PSA (Ų)
0.35
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 C8H11N5O2S
MW 241.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.67

Activity Summary

Ki 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.52 6.52 300.0 1
Trypsin
CHEMBL2095204
 Ki 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 300.0 nM 6.52 Inhibitory activity against human thrombin (using Chromozym TH as the substrate) 10794696
Trypsin Ki = 450.0 nM 6.35 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