Compound Detail
CHEMBL5405944
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O=S(=O)(Oc1ccc(C(F)(F)F)cc1)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL5405944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAFLJQNFEGUISN-UHFFFAOYSA-N |
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
4.85
ALogP
8
HBA
1
HBD
103.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.68
Ki 2 meas. best 6.92
EC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 6.48 | 6.48 | 332.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.93 | 4.93 | 11720.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.77 | 4.77 | 16890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 2.09 | nM | 8.68 | Inhibition of human recombinant aromatase using ARO as substrate | 37037140 |
| Estrogen receptor | Ki | = | 120.0 | nM | 6.92 | Binding affinity to ERalpha (unknown origin) assessed as inhibition constant | 37037140 |
| MCF7 | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... | 37037140 |
| Estrogen receptor | EC50 | = | 332.0 | nM | 6.48 | Antagonist activity against ERalpha in estradiol stimulated HEK293T cells measur... | 37037140 |
| Estrogen receptor beta | Ki | = | 900.0 | nM | 6.05 | Binding affinity to ERbeta (unknown origin) assessed as inhibition constant | 37037140 |
| Unchecked | IC50 | = | 11720.0 | nM | 4.93 | Antiproliferative activity against human Tamoxifen-resistant LCC2 cell incubated... | 37037140 |
| MCF-10A | IC50 | = | 16890.0 | nM | 4.77 | Cytotoxicity against human MCF-10A cells incubated for 72 hrs by CCK8 assay | 37037140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37037140 | 10.1016/j.ejmech.2023.115328 | Estrogen receptor | 5 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Estrogen receptor beta | 4 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Unchecked | 3 |
| 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