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Compound Detail

CHEMBL447576

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

Basic Information

ChEMBL ID CHEMBL447576
Phase Preclinical
Structure Type MOL
InChI Key BWKMGYQJPOAASG-VIFPVBQESA-N
2
Targets
16
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

177.2
MW (Da)
0.79
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H11NO2
MW 177.20
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.61

Activity Summary

IC50 16 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.34 6.1625 452.0 8
Platelet
CHEMBL4296519
 IC50 6.34 6.1675 452.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet IC50 = 452.47 nM 6.34 Inhibition of arachidonic acid-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 452.0 nM 6.34 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 452.0 nM 6.34 Inhibition of platelet activating factor-induced pig platelet aggregation measur... 20122838
NON-PROTEIN TARGET IC50 = 481.4 nM 6.32 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 541.7 nM 6.27 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
Platelet IC50 = 552.15 nM 6.26 Inhibition of adenosine diphosphate-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 552.0 nM 6.26 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 552.0 nM 6.26 Inhibition of adenosine diphosphate-induced pig platelet aggregation measured fo... 20122838
Platelet IC50 = 881.64 nM 6.05 Inhibition of thrombin-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 881.0 nM 6.05 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 881.0 nM 6.05 Inhibition of thrombin-induced pig platelet aggregation measured for 5 mins 20122838
NON-PROTEIN TARGET IC50 = 943.8 nM 6.03 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315
Platelet IC50 = 960.18 nM 6.02 Inhibition of platelet-activating factor-induced platelet aggregation in pig blo... 18835178
NON-PROTEIN TARGET IC50 = 960.0 nM 6.02 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 960.0 nM 6.02 Inhibition of arachidonic acid-induced pig platelet aggregation measured for 5 m... 20122838
NON-PROTEIN TARGET IC50 = 980.3 nM 6.01 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 8
18835178 10.1016/j.bmc.2008.09.019 Platelet 4
19729231 10.1016/j.ejmech.2009.08.002 NON-PROTEIN TARGET 4
20122838 10.1016/j.bmc.2010.01.009 Platelet 4
19729231 10.1016/j.ejmech.2009.08.002 Caco-2 3
21193315 10.1016/j.bmc.2010.12.005 Rattus norvegicus 3
18835178 10.1016/j.bmc.2008.09.019 Rattus norvegicus 2
19729231 10.1016/j.ejmech.2009.08.002 Rattus norvegicus 2
20122838 10.1016/j.bmc.2010.01.009 Rattus norvegicus 1
38894923 10.1021/acsmedchemlett.3c00574 Quadruplex RNA 1

Data from ChEMBL 36 via Core Engine