Compound Detail
CHEMBL5172262
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
CN1C(=O)C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC12C=CC(=O)C=C2
Basic Information
| ChEMBL ID | CHEMBL5172262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QURGADFJOXHFCG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
475.7
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-453 CHEMBL614334 | IC50 | 7.93 | 7.93 | 11.9 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.07 | 7.07 | 85.4 | 1 |
| Ca-Ski CHEMBL1075403 | IC50 | 6.75 | 6.75 | 179.6 | 1 |
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 6.17 | 6.17 | 679.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6050.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5813.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 1560.83 | ng.hr.mL-1 | Mus musculus |
| AUC | 3128.33 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2945.38 | nM | Mus musculus |
| Cmax | 631.96 | nM | Mus musculus |
| T1/2 | 4.832 | hr | Mus musculus |
| T1/2 | 15.9 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 1.167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-453 | IC50 | = | 11.87 | nM | 7.93 | Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... | 34656041 |
| MDA-MB-231 | IC50 | = | 85.4 | nM | 7.07 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34656041 |
| Ca-Ski | IC50 | = | 179.6 | nM | 6.75 | Antiproliferative activity against human Ca-Ski cells assessed as inhibition of ... | 34656041 |
| N-lysine methyltransferase SMYD2 | IC50 | = | 679.0 | nM | 6.17 | Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 h... | 34656041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34656041 | 10.1016/j.ejmech.2021.113880 | ADMET | 19 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | MDA-MB-453 | 9 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | N-lysine methyltransferase SMYD2 | 1 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | Ca-Ski | 1 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | MDA-MB-231 | 1 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine