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Compound Detail

CHEMBL566157

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O=C(O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1Cc2ccccc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566157
Phase Preclinical
Structure Type MOL
InChI Key KNQGPJDOZCJFQV-KBPBESRZSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
0.24
ALogP
4
HBA
4
HBD
107.1
PSA (Ų)
0.63
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 C16H18N4O3
MW 314.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.13

Activity Summary

IC50 8 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.43 6.265 370.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Antiplatelet activity against pig platelet assessed as inhibition of thrombin-in... 21193315
NON-PROTEIN TARGET IC50 = 491.0 nM 6.31 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 491.0 nM 6.31 Antiplatelet activity against pig platelet assessed as inhibition of arachidonic... 21193315
NON-PROTEIN TARGET IC50 = 661.0 nM 6.18 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 661.0 nM 6.18 Antiplatelet activity against pig platelet assessed as inhibition of ADP-induced... 21193315
NON-PROTEIN TARGET IC50 = 724.0 nM 6.14 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 724.0 nM 6.14 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 NON-PROTEIN TARGET 4
21193315 10.1016/j.bmc.2010.12.005 NON-PROTEIN TARGET 4
19729231 10.1016/j.ejmech.2009.08.002 Rattus norvegicus 2
21193315 10.1016/j.bmc.2010.12.005 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine