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Compound Detail

CHEMBL123512

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Cc1cccc2c1CN1CC(=O)NC1=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123512
Phase Preclinical
Structure Type MOL
InChI Key QMIGUHOZYORBPK-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
0.93
ALogP
3
HBA
1
HBD
44.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11N3O
MW 201.23
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.60

Activity Summary

EC50 9 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 6.3 5.805 500.0 4
Unchecked
CHEMBL612545
 EC50 6.3 5.8075 500.0 4
Oryctolagus cuniculus
CHEMBL374
 EC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 500.0 nM 6.3 Inhibition of collagen-induced blood platelet aggregation in human 7265124
Rattus norvegicus EC50 = 500.0 nM 6.3 Inhibition of arachidonic acid-induced blood platelet aggregation in rat 7265124
Unchecked EC50 = 700.0 nM 6.16 Inhibition of collagen-induced blood platelet aggregation in human 7265124
Rattus norvegicus EC50 = 800.0 nM 6.1 In vitro inhibition of collagen-induced blood platelet aggregation 7265124
Unchecked EC50 = 1700.0 nM 5.77 Inhibition ofADP-induced blood platelet aggregation in human 7265124
Oryctolagus cuniculus EC50 = 3000.0 nM 5.52 Inhibition of serotonin/epinephrine-induced blood platelet aggregation in rabbit 7265124
Rattus norvegicus EC50 = 3000.0 nM 5.52 Inhibition of thrombin-induced blood platelet aggregation in rat 7265124
Rattus norvegicus EC50 = 5000.0 nM 5.3 In vitro inhibition of ADP-induced blood platelet aggregation 7265124
Unchecked EC50 = 10000.0 nM 5.0 Inhibition ofADP-induced blood platelet aggregation in human 7265124

Literature References

PubMed DOI Target Context # Activities
7265124 10.1021/jm00136a005 Rattus norvegicus 22
7265124 10.1021/jm00136a005 Unchecked 4
7265124 10.1021/jm00136a005 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine