Compound Detail
CHEMBL5194523
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COc1ccc(C(=O)c2ccc(Br)cc2)cc1OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5194523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMROKYFTHIOPLA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
619.5
MW (Da)
3.62
ALogP
10
HBA
0
HBD
141.1
PSA (Ų)
0.12
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay | 35065411 |
| HCT-116 | IC50 | = | 470.0 | nM | 6.33 | Antiproliferative activity against human HCT-116 cells after 48 hrs by MTT assay | 35065411 |
| MDA-MB-231 | IC50 | = | 660.0 | nM | 6.18 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 35065411 |
| A549 | IC50 | = | 39000.0 | nM | 4.41 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 35065411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35065411 | 10.1016/j.ejmech.2022.114112 | A2780 | 2 |
| 35065411 | 10.1016/j.ejmech.2022.114112 | MDA-MB-231 | 1 |
| 35065411 | 10.1016/j.ejmech.2022.114112 | HCT-116 | 1 |
| 35065411 | 10.1016/j.ejmech.2022.114112 | A549 | 1 |
Data from ChEMBL 36 via Core Engine