Compound Detail
CHEMBL249790
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OCCO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL249790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DABLIZSFXIIDKD-SUWDMQDDSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
576.5
MW (Da)
2.56
ALogP
11
HBA
4
HBD
138.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 9.2 | 9.2 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| F | 9.0 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| t1/2 | - | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 0.631 | nM | 9.2 | 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 | 4 |
| 17827008 | 10.1016/j.bmcl.2007.07.057 | Canis familiaris | 4 |
| 17827008 | 10.1016/j.bmcl.2007.07.057 | Hepatocyte | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 17827008 | 10.1016/j.bmcl.2007.07.057 | P2Y purinoceptor 12 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine