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Compound Detail

CHEMBL542218

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CC(C)(C)C1CCc2sc3c(c2C1)CN1CC(=O)NC1=N3.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542218
Phase Preclinical
Structure Type MOL
InChI Key RHLSFSHFBMRYII-UHFFFAOYSA-N
Parent Compound CHEMBL1191161
Active Moiety CHEMBL1191161
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.83
ALogP
4
HBA
1
HBD
44.7
PSA (Ų)
0.80
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 C16H22ClN3OS
MW 339.89
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.90

Activity Summary

EC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 6.6 5.585 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 250.0 nM 6.6 In vitro inhibition of collagen-induced blood platelet aggregation 7265124
Rattus norvegicus EC50 = 27000.0 nM 4.57 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