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Compound Detail

CHEMBL485587

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

Basic Information

ChEMBL ID CHEMBL485587
Phase Preclinical
Structure Type MOL
InChI Key RBNBYHKGECMBTB-KBPBESRZSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
0.48
ALogP
4
HBA
3
HBD
109.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N3O3
MW 305.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.12

Activity Summary

IC50 8 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.49 6.295 323.0 4
Platelet
CHEMBL4296519
 IC50 6.49 6.34 323.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet IC50 = 323.08 nM 6.49 Inhibition of adenosine diphosphate-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 323.0 nM 6.49 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 343.69 nM 6.46 Inhibition of arachidonic acid-induced platelet aggregation in pig blood 18835178
Platelet IC50 = 472.24 nM 6.33 Inhibition of platelet-activating factor-induced platelet aggregation in pig blo... 18835178
NON-PROTEIN TARGET IC50 = 472.0 nM 6.33 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
NON-PROTEIN TARGET IC50 = 521.0 nM 6.28 Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi... 19729231
Platelet IC50 = 829.37 nM 6.08 Inhibition of thrombin-induced platelet aggregation in pig blood 18835178
NON-PROTEIN TARGET IC50 = 829.0 nM 6.08 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