Compound Detail
CHEMBL4517931
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COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
Basic Information
| ChEMBL ID | CHEMBL4517931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPEMTXXBUAFDAS-CPPBTDNVSA-N |
1
Targets
2
Activities
1
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
4.66
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 92.71 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2913.77 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 51.0 | % | Rattus norvegicus |
| F | 45.0 | % | Canis lupus familiaris |
| Fu | 0.022 | - | Rattus norvegicus |
| Fu | 0.0092 | - | Homo sapiens |
| Fu | 0.012 | - | Mus musculus |
| Fu | 0.0087 | - | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 6.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculo... | 30640465 |
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in mu... | 30640465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30640465 | 10.1021/acs.jmedchem.8b01837 | ADMET | 22 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | No relevant target | 5 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Estrogen receptor | 2 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Cytochrome P450 1A2 | 1 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Cytochrome P450 2C19 | 1 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine