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Compound Detail

CHEMBL1642826

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CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCCN)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1642826
Phase Preclinical
Structure Type MOL
InChI Key OFENOFRTTQIOCS-HOTGVXAUSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
1.57
ALogP
4
HBA
2
HBD
86.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O3
MW 345.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.45

Activity Summary

IC50 4 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.72 6.415 190.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 190.7 nM 6.72 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 312.9 nM 6.5 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 560.8 nM 6.25 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315
NON-PROTEIN TARGET IC50 = 652.3 nM 6.19 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 Aorta 1
21193315 10.1016/j.bmc.2010.12.005 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine