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Compound Detail

CHEMBL1642827

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

Basic Information

ChEMBL ID CHEMBL1642827
Phase Preclinical
Structure Type MOL
InChI Key WKMBFPKAOMQXOR-RYQGGHCKSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
0.83
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N2O4
MW 318.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.44

Activity Summary

IC50 4 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.68 6.3825 207.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 207.4 nM 6.68 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 334.6 nM 6.47 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 599.7 nM 6.22 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315
NON-PROTEIN TARGET IC50 = 697.6 nM 6.16 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