Compound Detail
CHEMBL5197035
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CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5197035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWZCDSBISHDLPE-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
571.1
MW (Da)
8.46
ALogP
5
HBA
2
HBD
53.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.96
EC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.88 | 7.83 | 13.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3089.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 399.25 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1.1 | nM | 8.96 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35357160 |
| Estrogen receptor | EC50 | = | 1.2 | nM | 8.92 | Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Wes... | 35357160 |
| Estrogen receptor beta | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at ERbeta expressed in HEK293/Gal4 cells incubated for 24 hr... | 35357160 |
| Unchecked | IC50 | = | 5.2 | nM | 8.28 | Antiproliferative activity against human MCF-7/TAMR-1 cells assessed as inhibiti... | 35357160 |
| Estrogen receptor | IC50 | = | 13.1 | nM | 7.88 | Antagonist activity at ERalpha Y537S mutant degradation in human SK-BR-3 cells i... | 35357160 |
| Estrogen receptor | IC50 | = | 16.6 | nM | 7.78 | Antagonist activity at ERalpha D538G mutant degradation in human SK-BR-3 cells i... | 35357160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor | 4 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | MCF7 | 3 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | ADMET | 2 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Unchecked | 2 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine