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Compound Detail

CHEMBL566608

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CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566608
Phase Preclinical
Structure Type MOL
InChI Key SMVKSHSTPIRGME-STQMWFEESA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
1.02
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20N2O3S
MW 308.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.16

Activity Summary

IC50 8 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.72 6.5725 191.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 191.0 nM 6.72 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 191.0 nM 6.72 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 229.0 nM 6.64 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 229.0 nM 6.64 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 312.0 nM 6.51 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 312.0 nM 6.51 Antiplatelet activity against pig platelet assessed as inhibition of thrombin-in... 21193315
NON-PROTEIN TARGET IC50 = 376.0 nM 6.42 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 376.0 nM 6.42 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315

Literature References

PubMed DOI Target Context # Activities
19729231 10.1016/j.ejmech.2009.08.002 NON-PROTEIN TARGET 4
21193315 10.1016/j.bmc.2010.12.005 NON-PROTEIN TARGET 4
19729231 10.1016/j.ejmech.2009.08.002 Rattus norvegicus 2
21193315 10.1016/j.bmc.2010.12.005 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine