Compound Detail
CHEMBL211163
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Basic Information
| ChEMBL ID | CHEMBL211163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNMWOXVKJGEQCU-OUYOUGTCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
3.72
ALogP
6
HBA
2
HBD
99.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| HEY CHEMBL613869 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor | 16854058 |
| MDA-MB-435 | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against human MDA-MB-435 cell line by MTT assay | 16854058 |
| HEY | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human HEY cell line by MTT assay | 16854058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854058 | 10.1021/jm051296s | HEY | 2 |
| 16854058 | 10.1021/jm051296s | MCF7 | 2 |
| 16854058 | 10.1021/jm051296s | MDA-MB-435 | 2 |
| 16854058 | 10.1021/jm051296s | Integrin alpha-V/beta-3 | 1 |
| 16854058 | 10.1021/jm051296s | NCI-H1975 | 1 |
| 16854058 | 10.1021/jm051296s | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine