Compound Detail
CHEMBL512337
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COCCOc1ccc(N2CCN(CCN(CC3CC3)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL512337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKTSTJQGCYJNIY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
3.03
ALogP
11
HBA
1
HBD
110.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.1 | 9.1 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 245.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK2... | 19109019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19109019 | 10.1016/j.bmcl.2008.11.075 | Rattus norvegicus | 5 |
| 19109019 | 10.1016/j.bmcl.2008.11.075 | Adenosine receptor A2a | 1 |
| 19109019 | 10.1016/j.bmcl.2008.11.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine