Compound Detail
CHEMBL4515724
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C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
Basic Information
| ChEMBL ID | CHEMBL4515724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEYMFWZLIZCCJF-BICNDEOQSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
4.74
ALogP
3
HBA
2
HBD
69.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.5 | 9.15 | 0.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.015 | - | Rattus norvegicus |
| Fu | 0.0087 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.3162 | nM | 9.5 | Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in mu... | 30640465 |
| Estrogen receptor | IC50 | = | 1.585 | nM | 8.8 | Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculo... | 30640465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30640465 | 10.1021/acs.jmedchem.8b01837 | ADMET | 4 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Estrogen receptor | 2 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine