Compound Detail
CHEMBL5082920
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Basic Information
| ChEMBL ID | CHEMBL5082920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPCGSLWGRJGHNY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.80
ALogP
6
HBA
1
HBD
81.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.32 | 7.32 | 47.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.7 | 6.7 | 199.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 6.24 | nM | 8.21 | Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... | 34107215 |
| Adenosine receptor A1 | Ki | = | 12.6 | nM | 7.9 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 34107215 |
| Histamine H3 receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3... | 34107215 |
| Adenosine receptor A2b | Ki | = | 47.5 | nM | 7.32 | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... | 34107215 |
| Adenosine receptor A3 | Ki | = | 199.0 | nM | 6.7 | Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... | 34107215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A1 | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A2a | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A2b | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A3 | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine