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Compound Detail

CHEMBL200857

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Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCCc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200857
Phase Preclinical
Structure Type MOL
InChI Key KCFRTYKHQMPLIS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
1.57
ALogP
6
HBA
3
HBD
126.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O4S
MW 443.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

Ki 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 7.47 7.47 34.0 1
Trypsin
CHEMBL2095204
 Ki 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 34.0 nM 7.47 Binding affinity to thrombin 16257203
Trypsin Ki = 17000.0 nM 4.77 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