Compound Detail
CHEMBL3981401
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Basic Information
| ChEMBL ID | CHEMBL3981401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNXHRDOUCFYUMN-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
0.44
ALogP
8
HBA
3
HBD
137.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Kd | 8.12 | 7.9433 | 7.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Kd | = | 7.51 | nM | 8.12 | A2A protein embedded into nanodisc was immobilized via His-tag on NTA chip. Smal... | - |
| Adenosine receptor A2a | Kd | = | 11.66 | nM | 7.93 | A2A protein embedded into nanodisc was immobilized via 1D4 antibody on the CM5 s... | - |
| Adenosine receptor A2a | Kd | = | 16.8 | nM | 7.78 | Purified A2A protein was immobilized via His-tag on NTA chip. Small molecule lig... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885741 | Adenosine receptor A2a | 9 |
Data from ChEMBL 36 via Core Engine