Compound Detail
CHEMBL603400
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O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCN=C=S
Basic Information
| ChEMBL ID | CHEMBL603400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFYOMNAXPYLINO-ZCFZTJMLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
1.12
ALogP
13
HBA
6
HBD
196.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 4.2 | nM | 8.38 | Affinity for Adenosine A1 receptor using [125I]APNEA in calf brain. | 2709373 |
| Adenosine receptor A1 | Ki | = | 4.5 | nM | 8.35 | Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[... | 2709373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2709373 | 10.1021/jm00125a019 | Adenosine receptor A1 | 3 |
Data from ChEMBL 36 via Core Engine