Compound Detail
CHEMBL251041
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(=O)O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL251041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KERJWBKULGUMDV-SSDGSGIASA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
2.06
ALogP
10
HBA
4
HBD
146.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 9.6 | 9.6 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 0.2512 | nM | 9.6 | 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 | Rattus norvegicus | 3 |
| 17827008 | 10.1016/j.bmcl.2007.07.057 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine