Compound Detail
CHEMBL2391844
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Basic Information
| ChEMBL ID | CHEMBL2391844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMBGIAJFOLFEJN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
3.56
ALogP
8
HBA
2
HBD
109.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.49 | 6.49 | 327.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.25 | 6.25 | 567.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.1 | 6.1 | 801.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 327.0 | nM | 6.49 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 23685887 |
| Adenosine receptor A3 | Ki | = | 567.0 | nM | 6.25 | Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cel... | 23685887 |
| Adenosine receptor A1 | Ki | = | 801.0 | nM | 6.1 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 23685887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23685887 | 10.1016/j.ejmech.2013.03.020 | Adenosine receptor A2b | 1 |
| 23685887 | 10.1016/j.ejmech.2013.03.020 | Adenosine receptor A1 | 1 |
| 23685887 | 10.1016/j.ejmech.2013.03.020 | Adenosine receptor A3 | 1 |
| 23685887 | 10.1016/j.ejmech.2013.03.020 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine