Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL200593

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC/C=C/c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200593
Phase Preclinical
Structure Type MOL
InChI Key MKORXOACFPFQHY-VMPITWQZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
1.65
ALogP
6
HBA
3
HBD
126.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O4S
MW 441.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.27

Activity Summary

Ki 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.84 6.84 143.0 1
Trypsin
CHEMBL2095204
 Ki 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 143.0 nM 6.84 Binding affinity to thrombin 16257203
Trypsin Ki = 21000.0 nM 4.68 Binding affinity to trypsin 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