Compound Detail
CHEMBL4129456
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C[C@]12CCC(F)=C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL4129456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILMXOIIWAMIHIX-GPXNVTIDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
3.77
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Short transient receptor potential channel 6 CHEMBL2417347 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Short transient receptor potential channel 6 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intr... | 29752182 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV ... | 29752182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29752182 | 10.1016/j.bmcl.2018.03.056 | Short transient receptor potential channel 6 | 1 |
| 29752182 | 10.1016/j.bmcl.2018.03.056 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29752182 | 10.1016/j.bmcl.2018.03.056 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine