Compound Detail
CHEMBL2419495
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CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
Basic Information
| ChEMBL ID | CHEMBL2419495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHQASDPCJPXGHL-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
2.58
ALogP
8
HBA
1
HBD
129.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 7.96 | 7.11 | 11.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 20.0 | mL.min-1.g-1 | Canis lupus familiaris |
| F | 53.0 | % | Canis lupus familiaris |
| Fu | 0.0014 | - | Canis lupus familiaris |
| T1/2 | 6.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | IC50 | = | 11.0 | nM | 7.96 | Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed... | 23899349 |
| P2Y purinoceptor 12 | IC50 | = | 16.0 | nM | 7.8 | Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell mem... | 23899349 |
| Cytochrome P450 3A4 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant CYP3A4 | 23899349 |
| P2Y purinoceptor 12 | IC50 | = | 2700.0 | nM | 5.57 | Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibitio... | 23899349 |
| Cytochrome P450 2C9 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of human recombinant CYP2C9 | 23899349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23899349 | 10.1021/jm400820m | Canis familiaris | 3 |
| 23899349 | 10.1021/jm400820m | P2Y purinoceptor 12 | 3 |
| 23899349 | 10.1021/jm400820m | Plasma | 1 |
| 23899349 | 10.1021/jm400820m | Cytochrome P450 3A4 | 1 |
| 23899349 | 10.1021/jm400820m | Cytochrome P450 2C9 | 1 |
| 23899349 | 10.1021/jm400820m | Liver | 1 |
| 23899349 | 10.1021/jm400820m | Caco-2 | 1 |
| 23899349 | 10.1021/jm400820m | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine