Compound Detail
CHEMBL398593
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Basic Information
| ChEMBL ID | CHEMBL398593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKIXAJBHGXMSDH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
2.73
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.15 | 6.15 | 710.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.46 | 5.46 | 3430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 710.0 | nM | 6.15 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 17499511 |
| Adenosine receptor A2a | Ki | = | 3430.0 | nM | 5.46 | Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane | 17499511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17499511 | 10.1016/j.bmc.2007.04.018 | Adenosine receptor A1 | 2 |
| 17499511 | 10.1016/j.bmc.2007.04.018 | Adenosine receptor A2a | 2 |
| 17499511 | 10.1016/j.bmc.2007.04.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine