Compound Detail
CHEMBL494234
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COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1OS(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL494234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQUZOTVVYIKWLG-KOBPDPAPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
1.61
ALogP
10
HBA
3
HBD
194.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 19249204 |
| MCF7 | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 19249204 |
| LNCaP | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay | 19249204 |
| PC-3 | IC50 | = | 7500.0 | nM | 5.12 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 19249204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19249204 | 10.1016/j.bmcl.2009.01.104 | PC-3 | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | LNCaP | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MCF7 | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine