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Compound Detail

CHEMBL576424

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

Basic Information

ChEMBL ID CHEMBL576424
Phase Preclinical
Structure Type MOL
InChI Key FENFLFXTGRDTOV-STQMWFEESA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
-0.47
ALogP
4
HBA
6
HBD
140.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N5O3
MW 333.39
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.37

Activity Summary

IC50 8 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.91 6.38 124.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 124.0 nM 6.91 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 124.0 nM 6.91 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 361.0 nM 6.44 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 361.0 nM 6.44 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 496.0 nM 6.3 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 496.0 nM 6.3 Antiplatelet activity against pig platelet assessed as inhibition of thrombin-in... 21193315
NON-PROTEIN TARGET IC50 = 1344.0 nM 5.87 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 1344.0 nM 5.87 Antiplatelet activity against pig platelet assessed as inhibition of PAF-induced... 21193315

Literature References

PubMed DOI Target Context # Activities
19729231 10.1016/j.ejmech.2009.08.002 Rattus norvegicus 5
19729231 10.1016/j.ejmech.2009.08.002 NON-PROTEIN TARGET 4
21193315 10.1016/j.bmc.2010.12.005 NON-PROTEIN TARGET 4
19729231 10.1016/j.ejmech.2009.08.002 Caco-2 3
21193315 10.1016/j.bmc.2010.12.005 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine