Compound Detail
CHEMBL5093850
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Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2=O
Basic Information
| ChEMBL ID | CHEMBL5093850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCHOEXFBJYYHOD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
5.45
ALogP
8
HBA
1
HBD
93.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.51 | 9.51 | 0.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.69 | 6.69 | 203.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.31 | nM | 9.51 | Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3... | 34107215 |
| Adenosine receptor A2a | Ki | = | 203.0 | nM | 6.69 | Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... | 34107215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A1 | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A2b | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A3 | 2 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Adenosine receptor A2a | 1 |
| 34107215 | 10.1021/acs.jmedchem.0c00914 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine