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Compound Detail

CHEMBL1642831

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CSCC[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1642831
Phase Preclinical
Structure Type MOL
InChI Key FAWUUWUKRRDXON-GJZGRUSLSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
2.20
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.88
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 C18H24N2O3S
MW 348.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.03

Activity Summary

IC50 4 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 6.335 264.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 264.2 nM 6.58 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 408.5 nM 6.39 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 499.1 nM 6.3 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315
NON-PROTEIN TARGET IC50 = 851.5 nM 6.07 Antiplatelet activity against pig platelet assessed as inhibition of thrombin-in... 21193315

Literature References

PubMed DOI Target Context # Activities
21193315 10.1016/j.bmc.2010.12.005 NON-PROTEIN TARGET 4
21193315 10.1016/j.bmc.2010.12.005 Aorta 1
21193315 10.1016/j.bmc.2010.12.005 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine