Compound Detail
CHEMBL5171948
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COc1cc(Oc2c(-c3ccc(F)cc3C(C)(C)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1
Basic Information
| ChEMBL ID | CHEMBL5171948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCVOFEJTZMKBIL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
8.01
ALogP
6
HBA
1
HBD
59.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
EC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 264.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 80.8 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.5 | nM | 9.3 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35357160 |
| Estrogen receptor | IC50 | = | 0.8 | nM | 9.1 | Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 h... | 35357160 |
| Estrogen receptor | EC50 | = | 1.4 | nM | 8.85 | Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Wes... | 35357160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor | 3 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | ADMET | 2 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | MCF7 | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine