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Compound Detail

CHEMBL344334

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CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344334
Phase Preclinical
Structure Type MOL
InChI Key GOTVHARVHLUODB-SJORKVTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
-0.69
ALogP
5
HBA
4
HBD
160.0
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N6O4S
MW 452.58
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 1400.0 nM 5.85 In vitro inhibitory activity against hydrolysis of human alpha thrombin 11738570

Literature References

PubMed DOI Target Context # Activities
11738570 10.1016/s0960-894x(01)00667-9 Prothrombin 1

Data from ChEMBL 36 via Core Engine