Compound Detail
CHEMBL3288123
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CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
Basic Information
| ChEMBL ID | CHEMBL3288123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZMXCMBPCJXJOD-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
4.01
ALogP
8
HBA
1
HBD
120.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 9.0 | 7.6057 | 1.0 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3528.76 | ng.hr.mL-1 | Canis lupus familiaris |
| Fu | 0.0041 | - | Canis lupus familiaris |
| T1/2 | 1.917 | hr | Homo sapiens |
| T1/2 | 5.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | IC50 | = | 1.0 | nM | 9.0 | Antagonist activity P2Y12 receptor in human washed platelets assessed as inhibit... | 24835983 |
| P2Y purinoceptor 12 | IC50 | = | 4.0 | nM | 8.4 | Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 ce... | 24835983 |
| P2Y purinoceptor 12 | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of... | 24835983 |
| P2Y purinoceptor 12 | IC50 | = | 23.0 | nM | 7.64 | Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 ce... | 24835983 |
| P2Y purinoceptor 12 | IC50 | = | 41.0 | nM | 7.39 | Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 ce... | 24835983 |
| P2Y purinoceptor 12 | IC50 | = | 126.0 | nM | 6.9 | Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 ce... | 24835983 |
| P2Y purinoceptor 12 | IC50 | = | 640.0 | nM | 6.19 | Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-... | 24835983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24835983 | 10.1016/j.bmcl.2014.04.001 | P2Y purinoceptor 12 | 8 |
| 24835983 | 10.1016/j.bmcl.2014.04.001 | Canis familiaris | 7 |
| 24835983 | 10.1016/j.bmcl.2014.04.001 | No relevant target | 1 |
| 24835983 | 10.1016/j.bmcl.2014.04.001 | Liver microsome | 1 |
| 24835983 | 10.1016/j.bmcl.2014.04.001 | Plasma | 1 |
| 24835983 | 10.1016/j.bmcl.2014.04.001 | Caco-2 | 1 |
| 24835983 | 10.1016/j.bmcl.2014.04.001 | P2Y purinoceptor 1 | 1 |
| 24835983 | 10.1016/j.bmcl.2014.04.001 | Platelet-activating factor receptor | 1 |
| 24835983 | 10.1016/j.bmcl.2014.04.001 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine