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Compound Detail

CHEMBL485616

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N[C@@H](CCC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485616
Phase Preclinical
Structure Type MOL
InChI Key ABZLLMYKKBMBHH-RYUDHWBXSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
0.22
ALogP
4
HBA
3
HBD
120.9
PSA (Ų)
0.72
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 C15H18N2O5
MW 306.32
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.05

Activity Summary

IC50 8 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet
CHEMBL4296519
 IC50 6.53 6.3325 298.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.43 6.3075 369.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet IC50 = 298.02 nM 6.53 Inhibition of arachidonic acid-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 369.0 nM 6.43 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 494.07 nM 6.31 Inhibition of adenosine diphosphate-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 494.0 nM 6.31 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 544.27 nM 6.26 Inhibition of platelet-activating factor-induced platelet aggregation in pig blo... 18835178
NON-PROTEIN TARGET IC50 = 544.0 nM 6.26 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 589.46 nM 6.23 Inhibition of thrombin-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 589.0 nM 6.23 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231

Literature References

PubMed DOI Target Context # Activities
18835178 10.1016/j.bmc.2008.09.019 Platelet 4
19729231 10.1016/j.ejmech.2009.08.002 NON-PROTEIN TARGET 4
18835178 10.1016/j.bmc.2008.09.019 Rattus norvegicus 1
19729231 10.1016/j.ejmech.2009.08.002 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine