Compound Detail
CHEMBL4756831
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CC(C)CN1[C@H](c2ccc(OCCN3CC(CF)C3)cc2)c2ccc3[nH]ncc3c2C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL4756831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORDDIXHSVIQHGM-XHCCPWGMSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
4.84
ALogP
4
HBA
1
HBD
44.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.8 | 9.0733 | 0.2 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.11 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.1585 | nM | 9.8 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... | 32910656 |
| Estrogen receptor | IC50 | = | 1.9 | nM | 8.72 | ERalpha binding assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
| Estrogen receptor | IC50 | = | 1.995 | nM | 8.7 | Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... | 32910656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32910656 | 10.1021/acs.jmedchem.0c01163 | ADMET | 3 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | Estrogen receptor | 3 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine