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Compound Detail

CHEMBL200110

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Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200110
Phase Preclinical
Structure Type MOL
InChI Key STMBMUHCNHVRKY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
1.14
ALogP
6
HBA
3
HBD
126.0
PSA (Ų)
0.51
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 C19H21N5O4S
MW 415.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

Ki 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 170.0 nM 6.77 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