Compound Detail
CHEMBL610859
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O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(/S)Nc1ccc2c(c1)C(=O)CC21c2ccc(O)cc2Oc2cc(O)ccc21
Basic Information
| ChEMBL ID | CHEMBL610859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQZABZLRWAKBEM-VQNJEBINSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
964.0
MW (Da)
4.86
ALogP
16
HBA
10
HBD
274.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.15 | 8.15 | 7.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 7.1 | nM | 8.15 | Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA | 1738138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1738138 | 10.1021/jm00081a001 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine