Compound Detail
CHEMBL605462
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CC(=O)NC(C(=O)NC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(C)(C)SN=O
Basic Information
| ChEMBL ID | CHEMBL605462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRUGEWUXJJGJNW-ZIKOOAHOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
-1.16
ALogP
13
HBA
5
HBD
206.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine transporter 1 CHEMBL2601 | Ki | 5.46 | 5.46 | 3470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine transporter 1 | Ki | = | 3470.0 | nM | 5.46 | Compound was tested for inhibition of Adenosine transporter P2 type by using [2-... | 10890161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10890161 | 10.1016/s0960-894x(00)00233-x | Adenosine transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine