Compound Detail
CHEMBL4100106
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
CCOC(=O)C1=C(CN2CCOC[C@H]2CO)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
Basic Information
| ChEMBL ID | CHEMBL4100106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWKMPISPHAROPA-KUHUBIRLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.4
MW (Da)
2.65
ALogP
9
HBA
2
HBD
96.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.68
IC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.62 | 4.62 | 24200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against HBV infected in human HepG2.2.15 replicon cells asses... | 29381358 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24200.0 | nM | 4.62 | Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by... | 29381358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Hepatitis B virus | 1 |
Data from ChEMBL 36 via Core Engine