Compound Detail
CHEMBL5436976
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL5436976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFDFZWVNAVIIKM-XGCWNURASA-N |
1
Targets
6
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
4.75
ALogP
4
HBA
3
HBD
77.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.96 | 8.1867 | 1.1 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.58 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.1 | nM | 8.96 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 1.259 | nM | 8.9 | Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... | 36727211 |
| Estrogen receptor | IC50 | = | 15.0 | nM | 7.82 | ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
| Estrogen receptor | IC50 | = | 15.0 | nM | 7.82 | Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... | - |
| Estrogen receptor | IC50 | = | 15.0 | nM | 7.82 | ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
| Estrogen receptor | IC50 | = | 15.85 | nM | 7.8 | Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... | 36727211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36727211 | 10.1021/acs.jmedchem.2c01964 | Estrogen receptor | 3 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | ADMET | 2 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | No relevant target | 1 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine