Compound Detail
CHEMBL398295
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CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL398295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJHIZNMMXXDOOK-REVTZOBFSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
1.72
ALogP
10
HBA
4
HBD
129.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| F | 50.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 1.995 | nM | 8.7 | Displacement of [125I] labeled ligand from human P2Y12 receptor in human platele... | 17827008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827008 | 10.1016/j.bmcl.2007.07.057 | Hepatocyte | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 17827008 | 10.1016/j.bmcl.2007.07.057 | P2Y purinoceptor 12 | 1 |
| 17827008 | 10.1016/j.bmcl.2007.07.057 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine