Compound Detail
CHEMBL2391836
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Basic Information
| ChEMBL ID | CHEMBL2391836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKIHJYAJHQMTPW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
5.79
ALogP
8
HBA
2
HBD
106.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 4.84 | 4.84 | 14400.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.44 | 4.44 | 36600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 14400.0 | nM | 4.84 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 23685887 |
| Adenosine receptor A3 | Ki | = | 36600.0 | nM | 4.44 | Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cel... | 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