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Compound Detail

CHEMBL411506

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CS(=O)(=O)N1CCN(C(=O)C(N)Cc2cccc(C(=N)N)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411506
Phase Preclinical
Structure Type MOL
InChI Key RXIWFKTYURFNOC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
-1.06
ALogP
5
HBA
3
HBD
133.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H23N5O3S
MW 353.45
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.04

Activity Summary

Ki 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL4471
 Ki 4.89 4.89 13000.0 1
Trypsin II
CHEMBL4472
 Ki 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 13000.0 nM 4.89 Inhibitory activity against thrombin 9301673
Trypsin II Ki = 29000.0 nM 4.54 Inhibitory activity against trypsin 9301673

Literature References

PubMed DOI Target Context # Activities
9301673 10.1021/jm960668h Prothrombin 1
9301673 10.1021/jm960668h Coagulation factor X 1
9301673 10.1021/jm960668h Plasminogen 1
9301673 10.1021/jm960668h Trypsin II 1

Data from ChEMBL 36 via Core Engine