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Compound Detail

CHEMBL554655

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CCOC(=O)N1CCc2sc3c(c2C1)CN1CC(=O)NC1=N3.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554655
Phase Preclinical
Structure Type MOL
InChI Key JCLUXQMLZDQUJY-UHFFFAOYSA-N
Parent Compound CHEMBL1195482
Active Moiety CHEMBL1195482
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
1.20
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17ClN4O3S
MW 356.84
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.47

Activity Summary

EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 6.92 6.42 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 120.0 nM 6.92 In vitro inhibition of collagen-induced blood platelet aggregation 7265124
Rattus norvegicus EC50 = 1200.0 nM 5.92 In vitro inhibition of ADP-induced blood platelet aggregation 7265124

Literature References

PubMed DOI Target Context # Activities
7265124 10.1021/jm00136a005 Rattus norvegicus 12

Data from ChEMBL 36 via Core Engine