Compound Detail
CHEMBL610601
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CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL610601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACFGIYUOTWHCCK-JVPDDODCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
585.6
MW (Da)
2.22
ALogP
10
HBA
5
HBD
172.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 4.84 | 4.84 | 14400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 14400.0 | nM | 4.84 | Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane | 15863334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863334 | 10.1016/j.bmcl.2005.03.028 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine