Compound Detail
CHEMBL5185539
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CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5185539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZODICFXFVWCCEB-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
16
PK Parameters
9
Publications
0
Known Names
Molecular Properties
572.0
MW (Da)
8.42
ALogP
5
HBA
1
HBD
50.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
EC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 8.96 | 8.96 | 1.1 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.99 | 7.89 | 10.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3182.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7710.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4629.0 | ng.hr.mL-1 | Mus musculus |
| CL | 7.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 594.35 | nM | Rattus norvegicus |
| Cmax | 1335.55 | nM | Mus musculus |
| Cmax | 1342.54 | nM | Mus musculus |
| F | 67.0 | % | Mus musculus |
| MRT | 8.2 | hr | Mus musculus |
| MRT | 6.4 | hr | Mus musculus |
| MRT | 7.0 | hr | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| T1/2 | 4.6 | hr | Mus musculus |
| T1/2 | 5.7 | hr | Mus musculus |
| Tmax | 3.3 | hr | Rattus norvegicus |
| Tmax | 2.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35357160 |
| Estrogen receptor | EC50 | = | 1.1 | nM | 8.96 | Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Wes... | 35357160 |
| Estrogen receptor beta | IC50 | = | 2.3 | nM | 8.64 | Antagonist activity at ERbeta expressed in HEK293/Gal4 cells incubated for 24 hr... | 35357160 |
| Unchecked | IC50 | = | 3.2 | nM | 8.49 | Antiproliferative activity against human MCF-7/TAMR-1 cells assessed as inhibiti... | 35357160 |
| Estrogen receptor | IC50 | = | 10.3 | nM | 7.99 | Antagonist activity at ERalpha Y537S mutant degradation in human SK-BR-3 cells i... | 35357160 |
| Estrogen receptor | IC50 | = | 16.1 | nM | 7.79 | 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 | ADMET | 33 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor | 14 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | MCF7 | 6 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Unchecked | 3 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor beta | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | T47D | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | CAMA-1 | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | MDA-MB-361 | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine