Compound Detail
CHEMBL139013
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Basic Information
| ChEMBL ID | CHEMBL139013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNHPMXFBPUHWIO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
1.85
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2800.0 | nM | 5.55 | Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cort... | 9435909 |
| Adenosine receptor A2a | Ki | = | 3500.0 | nM | 5.46 | Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat b... | 9435909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435909 | 10.1021/jm970515+ | Adenosine receptor A1 | 1 |
| 9435909 | 10.1021/jm970515+ | Adenosine receptor A2a | 1 |
| 9435909 | 10.1021/jm970515+ | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine