Compound Detail
CHEMBL4779241
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CCOC(=O)c1ccc(NS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4779241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEEFLXCRKADRCQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.17
ALogP
7
HBA
3
HBD
122.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 18800.0 | nM | 4.73 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 32283297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32283297 | 10.1016/j.ejmech.2020.112281 | Lysine-specific histone demethylase 1A | 3 |
| 32283297 | 10.1016/j.ejmech.2020.112281 | Estrogen receptor | 1 |
| 32283297 | 10.1016/j.ejmech.2020.112281 | Estrogen receptor beta | 1 |
| 32283297 | 10.1016/j.ejmech.2020.112281 | Unchecked | 1 |
| 32283297 | 10.1016/j.ejmech.2020.112281 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine