Compound Detail
CHEMBL4757886
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C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC1(F)CC1
Basic Information
| ChEMBL ID | CHEMBL4757886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVTVPCLLBDRIIH-NSYGIPOTSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
4.08
ALogP
5
HBA
1
HBD
57.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.4 | 9.0633 | 0.4 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.34 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.3981 | nM | 9.4 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... | 32910656 |
| Estrogen receptor | IC50 | = | 1.259 | nM | 8.9 | Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... | 32910656 |
| Estrogen receptor | IC50 | = | 1.3 | nM | 8.89 | ERalpha binding assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32910656 | 10.1021/acs.jmedchem.0c01163 | Estrogen receptor | 5 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | ADMET | 3 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine