Compound Detail
CHEMBL610440
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CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=O)Cc5ccc(N)c(I)c5)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL610440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLYNHNRDBNYXCB-MQFZPSJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
800.7
MW (Da)
0.41
ALogP
13
HBA
8
HBD
244.7
PSA (Ų)
0.05
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 1.0 | nM | 9.0 | Binding affinity for adenosine A2 receptor using [3H]- NECA | 1738138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1738138 | 10.1021/jm00081a001 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine