Compound Detail
CHEMBL4161582
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COc1ccc(C(=O)N/C(=C/c2cc(Br)cc(Br)c2OC(C)=O)C(=O)NNC(N)=S)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4161582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJDFMFIIOYFCHT-VIZOYTHASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
616.3
MW (Da)
2.79
ALogP
7
HBA
4
HBD
141.0
PSA (Ų)
0.12
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.05 | 5.05 | 8970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 8970.0 | nM | 5.05 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 30025350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025350 | 10.1016/j.ejmech.2018.07.003 | MCF7 | 1 |
| 30025350 | 10.1016/j.ejmech.2018.07.003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine