Compound Detail
CHEMBL336555
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Basic Information
| ChEMBL ID | CHEMBL336555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CITCTUNIFJOTHI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
162.2
MW (Da)
-0.42
ALogP
6
HBA
2
HBD
103.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Kd | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Kd | = | 9600.0 | nM | 5.02 | Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... | 35859869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2a | 2 |
| 10514281 | 10.1021/jm981129a | Nitric oxide synthase 3 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A1 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2b | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A3 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine