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Compound Detail

CHEMBL520683

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O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520683
Phase Preclinical
Structure Type MOL
InChI Key RDHDRXSZZBDTRD-STQMWFEESA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
0.78
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O3
MW 274.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.26

Activity Summary

IC50 8 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.43 6.3075 373.0 4
Platelet
CHEMBL4296519
 IC50 6.43 6.3425 372.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet IC50 = 372.74 nM 6.43 Inhibition of adenosine diphosphate-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 373.0 nM 6.43 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 382.26 nM 6.42 Inhibition of arachidonic acid-induced platelet aggregation in pig blood 18835178
Platelet IC50 = 506.97 nM 6.29 Inhibition of platelet-activating factor-induced platelet aggregation in pig blo... 18835178
NON-PROTEIN TARGET IC50 = 507.0 nM 6.29 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 526.0 nM 6.28 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 590.49 nM 6.23 Inhibition of thrombin-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 590.0 nM 6.23 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