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Compound Detail

CHEMBL200920

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Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200920
Phase Preclinical
Structure Type MOL
InChI Key ZNQRUDKFVKKQPH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
1.45
ALogP
8
HBA
3
HBD
136.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O4S2
MW 447.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.11

Activity Summary

Ki 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 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 = 1100.0 nM 5.96 Binding affinity to thrombin 16257203

Literature References

PubMed DOI Target Context # Activities
16257203 10.1016/j.bmcl.2005.09.083 Prothrombin 1
16257203 10.1016/j.bmcl.2005.09.083 Trypsin 1

Data from ChEMBL 36 via Core Engine