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Compound Detail

CHEMBL485582

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CSCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485582
Phase Preclinical
Structure Type MOL
InChI Key GKKWATNABMFDIF-STQMWFEESA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
1.10
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.85
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 C15H20N2O3S
MW 308.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.42

Activity Summary

IC50 8 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 6.4025 265.0 4
Platelet
CHEMBL4296519
 IC50 6.58 6.39 265.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet IC50 = 265.12 nM 6.58 Inhibition of adenosine diphosphate-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 265.0 nM 6.58 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 382.0 nM 6.42 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 409.21 nM 6.39 Inhibition of platelet-activating factor-induced platelet aggregation in pig blo... 18835178
NON-PROTEIN TARGET IC50 = 409.0 nM 6.39 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 429.75 nM 6.37 Inhibition of arachidonic acid-induced platelet aggregation in pig blood 18835178
Platelet IC50 = 606.97 nM 6.22 Inhibition of thrombin-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 607.0 nM 6.22 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231

Literature References

PubMed DOI Target Context # Activities
18835178 10.1016/j.bmc.2008.09.019 Platelet 4
19729231 10.1016/j.ejmech.2009.08.002 NON-PROTEIN TARGET 4
18835178 10.1016/j.bmc.2008.09.019 Rattus norvegicus 1
19729231 10.1016/j.ejmech.2009.08.002 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine