Compound Detail
CHEMBL5089580
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Basic Information
| ChEMBL ID | CHEMBL5089580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYWQMDWRCCYZOE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
4.19
ALogP
6
HBA
1
HBD
81.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.45 | 7.45 | 35.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.88 | 6.88 | 133.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.48 | 6.48 | 331.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.28 | nM | 9.55 | Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3... | 34107215 |
| Adenosine receptor A2a | Ki | = | 35.5 | nM | 7.45 | Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... | 34107215 |
| Adenosine receptor A1 | Ki | = | 133.0 | nM | 6.88 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 34107215 |
| Adenosine receptor A2b | Ki | = | 331.0 | nM | 6.48 | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... | 34107215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A3 | 2 |
| 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 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine