Compound Detail
CHEMBL4790076
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C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)CO
Basic Information
| ChEMBL ID | CHEMBL4790076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKAPFCBLWCECBI-GYCJOSAFSA-N |
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.38
ALogP
6
HBA
3
HBD
80.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.3 | 8.618 | 0.5 | 5 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.64 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.5012 | nM | 9.3 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... | 32910656 |
| Estrogen receptor | IC50 | = | 0.54 | nM | 9.27 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 6.31 | nM | 8.2 | Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... | 32910656 |
| Estrogen receptor | IC50 | = | 6.9 | nM | 8.16 | ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added t... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6.9 | nM | 8.16 | Binding Assay : hERG (human ether go go-related gene) potassium channels are ess... | - |
| Estrogen receptor | IC50 | = | 6.9 | nM | 8.16 | Binding Assay: The assay was performed as follows with all reagent additions car... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32910656 | 10.1021/acs.jmedchem.0c01163 | Estrogen receptor | 5 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | ADMET | 2 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine