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Compound Detail

CHEMBL3325805

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CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325805
Phase Preclinical
Structure Type MOL
InChI Key QFIIXHNSRPKHPY-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

630.1
MW (Da)
4.01
ALogP
8
HBA
1
HBD
112.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36ClN7O4
MW 630.15
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.77

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 12
CHEMBL2001
 IC50 8.15 7.2817 7.0 6
P2Y purinoceptor 12
CHEMBL2188
 IC50 6.52 6.48 300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 12 IC50 = 7.0 nM 8.15 Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected i... 25075638
P2Y purinoceptor 12 IC50 = 8.0 nM 8.1 Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected i... 25075638
P2Y purinoceptor 12 IC50 = 12.0 nM 7.92 Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected i... 25075638
P2Y purinoceptor 12 IC50 = 200.0 nM 6.7 Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as ... 25075638
P2Y purinoceptor 12 IC50 = 300.0 nM 6.52 Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as ... 25075638
P2Y purinoceptor 12 IC50 = 300.0 nM 6.52 Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma... 25075638
P2Y purinoceptor 12 IC50 = 300.0 nM 6.52 Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma... 25075638
P2Y purinoceptor 12 IC50 = 400.0 nM 6.4 Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma... 25075638
P2Y purinoceptor 12 IC50 = 500.0 nM 6.3 Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as ... 25075638

Literature References

PubMed DOI Target Context # Activities
25075638 10.1021/jm500588w P2Y purinoceptor 12 9
25075638 10.1021/jm500588w Liver microsome 6
25075638 10.1021/jm500588w Rattus norvegicus 6
25075638 10.1021/jm500588w ADMET 3

Data from ChEMBL 36 via Core Engine