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Compound Detail

CHEMBL569455

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

Basic Information

ChEMBL ID CHEMBL569455
Phase Preclinical
Structure Type MOL
InChI Key XDGBWDICEIHAIY-QWRGUYRKSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
-0.74
ALogP
4
HBA
4
HBD
98.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N2O4
MW 264.28
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.38

Activity Summary

IC50 8 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.41 6.225 388.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 388.0 nM 6.41 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 388.0 nM 6.41 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 416.0 nM 6.38 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 416.0 nM 6.38 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 841.0 nM 6.08 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 841.0 nM 6.08 Antiplatelet activity against pig platelet assessed as inhibition of thrombin-in... 21193315
NON-PROTEIN TARGET IC50 = 942.0 nM 6.03 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 942.0 nM 6.03 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