Compound Detail
CHEMBL5413340
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O=S(=O)(C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5413340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOJLZJNBIBKTCE-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
5.43
ALogP
6
HBA
1
HBD
84.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.63
Ki 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.63 | 6.63 | 236.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7250.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.94 | 4.94 | 11430.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 4.71 | 4.71 | 19650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 180.0 | nM | 6.75 | Binding affinity to ERalpha (unknown origin) assessed as inhibition constant | 37037140 |
| Aromatase | IC50 | = | 236.72 | nM | 6.63 | Inhibition of human recombinant aromatase using ARO as substrate | 37037140 |
| MCF7 | IC50 | = | 7250.0 | nM | 5.14 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... | 37037140 |
| Unchecked | IC50 | = | 11430.0 | nM | 4.94 | Antiproliferative activity against human Tamoxifen-resistant LCC2 cell incubated... | 37037140 |
| Estrogen receptor beta | Ki | = | 19650.0 | nM | 4.71 | Binding affinity to ERbeta (unknown origin) assessed as inhibition constant | 37037140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37037140 | 10.1016/j.ejmech.2023.115328 | Estrogen receptor | 3 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Unchecked | 3 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Estrogen receptor beta | 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