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Compound Detail

CHEMBL52109

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Cc1cc(C)c(S(=O)(=O)NN=C(N)N)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52109
Phase Preclinical
Structure Type MOL
InChI Key RHPCJMXSEZMKKO-UHFFFAOYSA-N

Known Names

N'-(Mesitylsulfonyl)Carbonohydrazonic Diamide
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

256.3
MW (Da)
0.08
ALogP
3
HBA
3
HBD
110.6
PSA (Ų)
0.40
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 C10H16N4O2S
MW 256.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.00

Activity Summary

Ki 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.66 6.66 219.0 1
Trypsin
CHEMBL2095204
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 219.0 nM 6.66 Inhibitory activity against human thrombin (using Chromozym TH as the substrate) 10794696
Trypsin Ki = 1100.0 nM 5.96 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