Compound Detail
CHEMBL5407335
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CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL5407335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOLHYJNVXPPAKN-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.49
ALogP
6
HBA
1
HBD
84.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.81
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.81 | 6.81 | 154.7 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 154.7 | nM | 6.81 | Inhibition of human recombinant aromatase using ARO as substrate | 37037140 |
| Estrogen receptor | Ki | = | 160.0 | nM | 6.8 | Binding affinity to ERalpha (unknown origin) assessed as inhibition constant | 37037140 |
| MCF7 | IC50 | = | 630.0 | nM | 6.2 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... | 37037140 |
| Unchecked | IC50 | = | 24700.0 | nM | 4.61 | Antiproliferative activity against human Tamoxifen-resistant LCC2 cell incubated... | 37037140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37037140 | 10.1016/j.ejmech.2023.115328 | Estrogen receptor | 2 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Estrogen receptor beta | 2 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Unchecked | 2 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | MCF7 | 1 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | MCF-10A | 1 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine