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Compound Detail

CHEMBL552774

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Cc1sc2c(c1C)CN1C(=N2)NC(=O)C1C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552774
Phase Preclinical
Structure Type MOL
InChI Key JRNHGTZADUNLBS-UHFFFAOYSA-N
Parent Compound CHEMBL1194497
Active Moiety CHEMBL1194497
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
1.69
ALogP
4
HBA
1
HBD
44.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14ClN3OS
MW 271.77
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.46

Activity Summary

EC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 6.89 5.795 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 130.0 nM 6.89 In vitro inhibition of collagen-induced blood platelet aggregation 7265124
Rattus norvegicus EC50 = 20000.0 nM 4.7 In vitro inhibition of ADP-induced blood platelet aggregation 7265124

Literature References

PubMed DOI Target Context # Activities
7265124 10.1021/jm00136a005 Rattus norvegicus 6

Data from ChEMBL 36 via Core Engine