Compound Detail
CHEMBL1916727
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COc1ccc(S(=O)(=O)Nc2ccc(C)c(Nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1916727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPVPWBBHROGKJF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
5.04
ALogP
10
HBA
2
HBD
130.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.13 | 5.13 | 7480.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.07 | 5.07 | 8570.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 7480.0 | nM | 5.13 | Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT assay | 22000207 |
| K562 | IC50 | = | 8570.0 | nM | 5.07 | Cytotoxicity against human K562 cells after 24 hrs by MTT assay | 22000207 |
| MCF7 | IC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay | 22000207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22000207 | 10.1016/j.ejmech.2011.09.039 | K562 | 12 |
| 22000207 | 10.1016/j.ejmech.2011.09.039 | Unchecked | 2 |
| 22000207 | 10.1016/j.ejmech.2011.09.039 | MCF7 | 1 |
| 22000207 | 10.1016/j.ejmech.2011.09.039 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine