Compound Detail
CHEMBL4282446
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C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OS(=O)(=O)c2ccc(C)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4282446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKIMQIJEJYIEMQ-RUZDIDTESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
4.44
ALogP
8
HBA
0
HBD
100.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 4.92 | 4.92 | 12080.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.89 | 4.89 | 12845.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.75 | 4.75 | 17785.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 12080.0 | nM | 4.92 | Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay | 29306206 |
| MDA-MB-231 | IC50 | = | 12845.0 | nM | 4.89 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 29306206 |
| HeLa | IC50 | = | 17785.0 | nM | 4.75 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 29306206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29306206 | 10.1016/j.ejmech.2017.12.004 | A2780 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | MDA-MB-231 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | SK-OV-3 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine