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Compound Detail

CHEMBL1642829

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

Basic Information

ChEMBL ID CHEMBL1642829
Phase Preclinical
Structure Type MOL
InChI Key YXJQPAIAQFAAHS-KBPBESRZSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
0.71
ALogP
4
HBA
2
HBD
103.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O4
MW 345.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.23

Activity Summary

IC50 4 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.74 6.4325 182.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 182.0 nM 6.74 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 301.6 nM 6.52 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 540.6 nM 6.27 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315
NON-PROTEIN TARGET IC50 = 628.7 nM 6.2 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