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Compound Detail

CHEMBL1642828

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

Basic Information

ChEMBL ID CHEMBL1642828
Phase Preclinical
Structure Type MOL
InChI Key SFHWXWLBENEEBB-STQMWFEESA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
0.32
ALogP
4
HBA
2
HBD
103.9
PSA (Ų)
0.83
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 C17H21N3O4
MW 331.37
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.25

Activity Summary

IC50 4 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.55 6.265 283.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 283.3 nM 6.55 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 433.3 nM 6.36 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 776.6 nM 6.11 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315
NON-PROTEIN TARGET IC50 = 903.2 nM 6.04 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