Compound Detail
CHEMBL5084903
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Basic Information
| ChEMBL ID | CHEMBL5084903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCSZPCOOHYVVRY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
4.55
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 8.31 | 8.31 | 4.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.73 | 7.73 | 18.7 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.24 | 7.24 | 58.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.64 | 6.64 | 231.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 4.5 | nM | 8.35 | Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3... | 34107215 |
| Adenosine receptor A2a | Ki | = | 4.85 | nM | 8.31 | Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... | 34107215 |
| Adenosine receptor A1 | Ki | = | 18.7 | nM | 7.73 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 34107215 |
| Adenosine receptor A2b | Ki | = | 58.1 | nM | 7.24 | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... | 34107215 |
| Adenosine receptor A3 | Ki | = | 231.0 | nM | 6.64 | 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 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine