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Compound Detail

CHEMBL371650

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Cc1nc(N)sc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371650
Phase Preclinical
Structure Type MOL
InChI Key ZRXFZCQSBYSHSY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
1.76
ALogP
8
HBA
3
HBD
136.2
PSA (Ų)
0.47
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 C20H23N5O4S2
MW 461.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.15

Activity Summary

Ki 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.0 8.0 10.0 1
Trypsin
CHEMBL2095204
 Ki 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 10.0 nM 8.0 Binding affinity to thrombin 16257203
Trypsin Ki = 6500.0 nM 5.19 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