Compound Detail
CHEMBL40929
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 | CHEMBL40929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUXACHZAYWAZJL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
246.1
MW (Da)
1.82
ALogP
2
HBA
5
HBD
97.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Ki 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.47 | 5.97 | 33.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 1.8 | nM | 8.74 | Binding affinity to 5-HT3 serotonin receptor in NG 108-15 neuroblastoma glioma c... | 11412989 |
| Integrin alpha-V/beta-3 | IC50 | = | 33.5 | nM | 7.47 | Inhibition of integrin alpha-V-beta-3-mediated adhesion of human cells M21 cells | 20218623 |
| Integrin alpha-V/beta-3 | IC50 | = | 33500.0 | nM | 4.47 | Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to ... | 16982193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412989 | 10.1016/s0960-894x(01)00291-8 | Serotonin 3 (5-HT3) receptor | 1 |
| 16982193 | 10.1016/j.bmcl.2006.08.061 | Integrin alpha-V/beta-3 | 1 |
| 20218623 | 10.1021/jm9018756 | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine