Compound Detail
CHEMBL76933
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL76933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXUQKRREWQZEQR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
328.3
MW (Da)
3.19
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.13
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.13 | 5.13 | 7320.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.3 | 4.3 | 50100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 7320.0 | nM | 5.13 | Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA disp... | 8691424 |
| Tubulin | IC50 | = | 31000.0 | nM | 4.51 | In vitro inhibitory activity against tubulin polymerization (10 uM) | 9632366 |
| Adenosine receptor A3 | Ki | = | 50100.0 | nM | 4.3 | Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I... | 8691424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9632366 | 10.1021/jm970842h | Tubulin | 2 |
| 8691424 | 10.1021/jm950923i | Adenosine receptor A1 | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine A2 receptor | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine receptor A3 | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine receptors; A1 & A3 | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A1 | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A2a | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A3 | 1 |
| 9632366 | 10.1021/jm970842h | Panel NCI-60 (60 carcinoma cell lines) | 1 |
Data from ChEMBL 36 via Core Engine