Compound Detail
CHEMBL5088622
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Basic Information
| ChEMBL ID | CHEMBL5088622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDUVGZUKNGPFEZ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.16
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.94 | 7.94 | 11.5 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.43 | 7.43 | 36.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.9 | 5.9 | 1246.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 7.25 | nM | 8.14 | Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... | 34107215 |
| Histamine H3 receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3... | 34107215 |
| Adenosine receptor A1 | Ki | = | 11.5 | nM | 7.94 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 34107215 |
| Adenosine receptor A2b | Ki | = | 36.9 | nM | 7.43 | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... | 34107215 |
| Adenosine receptor A3 | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... | 34107215 |
| D(3) dopamine receptor | Ki | = | 290.0 | nM | 6.54 | Displacement of [3H]spiperone from human recombinant dopamine D3 receptor expres... | 34107215 |
| D(2) dopamine receptor | Ki | = | 1246.0 | nM | 5.9 | Displacement of [3H]spiperone from human recombinant dopamine D2S receptor expre... | 34107215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Unchecked | 21 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A2a | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Amine oxidase [flavin-containing] B | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A1 | 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 | Histamine H1 receptor | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Histamine H4 receptor | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | D(1B) dopamine receptor | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | D(2) dopamine receptor | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | D(3) dopamine receptor | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Amine oxidase [flavin-containing] A | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Rattus norvegicus | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine