Compound Detail
CHEMBL336608
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL336608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NANAINBLSKKKCP-YRIIQKNPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
2.20
ALogP
11
HBA
6
HBD
175.1
PSA (Ų)
0.13
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 6.17 | 6.17 | 672.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.03 | nM | 10.52 | In vitro inhibition of human neutrophil activation via Adenosine A2A receptor. | 10714510 |
| Adenosine receptor A1 | Ki | = | 672.0 | nM | 6.17 | Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor. | 10714510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10714510 | 10.1016/s0960-894x(00)00017-2 | Adenosine receptor A2a | 1 |
| 10714510 | 10.1016/s0960-894x(00)00017-2 | Adenosine receptor A1 | 1 |
| 10714510 | 10.1016/s0960-894x(00)00017-2 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine