Compound Detail
CHEMBL5433532
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COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5433532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWJIIYMBFWROHY-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
5.44
ALogP
7
HBA
1
HBD
93.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.54
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.42 | 6.42 | 376.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.58 | 4.58 | 26190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 25.0 | nM | 7.6 | Binding affinity to ERalpha (unknown origin) assessed as inhibition constant | 37037140 |
| MCF7 | IC50 | = | 290.0 | nM | 6.54 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... | 37037140 |
| Aromatase | IC50 | = | 376.2 | nM | 6.42 | Inhibition of human recombinant aromatase using ARO as substrate | 37037140 |
| Unchecked | IC50 | = | 26190.0 | nM | 4.58 | 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 | 4 |
| 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