Compound Detail
CHEMBL4645820
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COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(OC(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL4645820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKLRGVKRRJLVGZ-DLFZDVPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.6
MW (Da)
5.24
ALogP
9
HBA
1
HBD
110.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of human ERG | 31810890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31810890 | 10.1016/j.bmc.2019.115213 | Mycobacterium tuberculosis | 2 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine