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Compound Detail

CHEMBL519841

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

Basic Information

ChEMBL ID CHEMBL519841
Phase Preclinical
Structure Type MOL
InChI Key FXECOXXRGVAARQ-BPNCWPANSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
1.40
ALogP
3
HBA
2
HBD
83.6
PSA (Ų)
0.88
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 C16H22N2O3
MW 290.36
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.14

Activity Summary

IC50 8 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.62 6.3425 238.0 4
Platelet
CHEMBL4296519
 IC50 6.5 6.27 314.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 238.0 nM 6.62 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 314.65 nM 6.5 Inhibition of adenosine diphosphate-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 315.0 nM 6.5 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 465.1 nM 6.33 Inhibition of arachidonic acid-induced platelet aggregation in pig blood 18835178
Platelet IC50 = 674.25 nM 6.17 Inhibition of thrombin-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 674.0 nM 6.17 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 831.48 nM 6.08 Inhibition of platelet-activating factor-induced platelet aggregation in pig blo... 18835178
NON-PROTEIN TARGET IC50 = 831.0 nM 6.08 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