Compound Detail
CHEMBL2113489
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Basic Information
| ChEMBL ID | CHEMBL2113489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBXKUSAVTWZPRD-MEQWQQMJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
-0.52
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-oxoglutarate receptor 1 CHEMBL2325 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.3 | 5.3 | 5020.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-oxoglutarate receptor 1 | Ki | = | 18.0 | nM | 7.75 | Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM ... | 11170630 |
| Adenosine receptor A2a | Ki | = | 2500.0 | nM | 5.6 | Binding affinity for Adenosine A2A receptor in rat brain membranes using [3H]CGS... | 11170630 |
| Adenosine receptor A1 | Ki | = | 5020.0 | nM | 5.3 | Binding activity against Adenosine A1 receptor from rat brain membranes using [3... | 11170630 |
| Adenosine receptor A3 | Ki | = | 15100.0 | nM | 4.82 | Binding affinity for adenosine A3 receptor in CHO cell membranes using [125I]IB-... | 11170630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170630 | 10.1021/jm000150k | Unchecked | 3 |
| 11170630 | 10.1021/jm000150k | 2-oxoglutarate receptor 1 | 1 |
| 11170630 | 10.1021/jm000150k | Adenosine receptor A1 | 1 |
| 11170630 | 10.1021/jm000150k | Adenosine receptor A2a | 1 |
| 11170630 | 10.1021/jm000150k | Adenosine receptor A2b | 1 |
| 11170630 | 10.1021/jm000150k | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine