Compound Detail
CHEMBL4782721
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COC(=O)c1ccc(NS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4782721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZRPJWOZHQAVRU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
3.78
ALogP
7
HBA
3
HBD
122.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 4.88 | 4.88 | 13160.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 13160.0 | nM | 4.88 | Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based ... | 32283297 |
| MCF7 | IC50 | = | 15100.0 | nM | 4.82 | 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