Compound Detail
CHEMBL5768285
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C[C@H]1OC(=O)[C@]2(CCC(N)=O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccnc4C#N)cn3)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL5768285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABPKHQVFYTVEEG-YDEUYYDZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
4.13
ALogP
6
HBA
1
HBD
119.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase MARK2 CHEMBL3831 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase MARK2 | IC50 | = | 6.34 | nM | 8.2 | PAR-1 FLIPR Assay: This assay measures the potency of the inventive compounds as... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 60000.0 | nM | 4.22 | MK-499 Filter Binding Assay: Drug cardiac arrhythmia is an important safety conc... | - |
Data from ChEMBL 36 via Core Engine