Compound Detail
CHEMBL1916728
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COc1cc(-c2ccnc(Nc3cc(NS(=O)(=O)c4ccc5ccccc5c4)ccc3C)n2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1916728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUBCCSKVYLWDLD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
6.18
ALogP
8
HBA
2
HBD
111.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.12 | 5.12 | 7550.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.01 | 5.01 | 9810.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.94 | 4.94 | 11560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 7550.0 | nM | 5.12 | Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT assay | 22000207 |
| K562 | IC50 | = | 9810.0 | nM | 5.01 | Cytotoxicity against human K562 cells after 24 hrs by MTT assay | 22000207 |
| MCF7 | IC50 | = | 11560.0 | 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 | 1 |
| 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