Compound Detail
CHEMBL4637995
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COc1cccc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(SC)nc(SC)c2)c1F
Basic Information
| ChEMBL ID | CHEMBL4637995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APDPFTQRBVZYCT-GRKNLSHJSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
592.8
MW (Da)
6.07
ALogP
9
HBA
1
HBD
91.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1100.0 | ng.hr.mL-1 | Mus musculus |
| CL | 44.0 | mL.min-1.kg-1 | Mus musculus |
| F | 28.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of human ERG | 31810890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31810890 | 10.1016/j.bmc.2019.115213 | ADMET | 6 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Mycobacterium tuberculosis | 3 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Vero | 1 |
Data from ChEMBL 36 via Core Engine