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Compound Detail

CHEMBL1641616

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CC1(C)N(CC(=O)O)C(=O)[C@@H]2Cc3ccccc3CN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641616
Phase Preclinical
Structure Type MOL
InChI Key UKELIXHDWNGSGR-LBPRGKRZSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
1.08
ALogP
3
HBA
1
HBD
60.9
PSA (Ų)
0.88
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 0.24

Activity Summary

IC50 4 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.76 6.45 172.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 172.9 nM 6.76 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 289.8 nM 6.54 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 519.4 nM 6.28 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315
NON-PROTEIN TARGET IC50 = 604.1 nM 6.22 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 Rattus norvegicus 2
21193315 10.1016/j.bmc.2010.12.005 Aorta 1

Data from ChEMBL 36 via Core Engine