Compound Detail
CHEMBL2113499
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Basic Information
| ChEMBL ID | CHEMBL2113499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACTXLGWFGGOOKX-XKLVTHTNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
-0.05
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.79 | 6.79 | 162.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 2.3 | nM | 8.64 | Binding affinity towards adenosine A2A receptor in rat brain striatum | 11170643 |
| Adenosine A2 receptor | Ki | = | 2.3 | nM | 8.64 | Inhibition of [3H]NECA binding to adenosine A2 receptor from rat striatal membra... | 1613750 |
| Adenosine receptor A1 | Ki | = | 162.0 | nM | 6.79 | Binding affinity towards adenosine A1 receptor in rat brain cortex | 11170643 |
| Adenosine receptor A1 | Ki | = | 162.0 | nM | 6.79 | Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes | 1613750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1613750 | 10.1021/jm00090a017 | Rattus norvegicus | 2 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A1 | 1 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A2a | 1 |
| 1613750 | 10.1021/jm00090a017 | Adenosine receptor A1 | 1 |
| 1613750 | 10.1021/jm00090a017 | Adenosine A2 receptor | 1 |
| 1613750 | 10.1021/jm00090a017 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine