Compound Detail
CHEMBL5945844
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CC(C(N)=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1[C@@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL5945844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXKUUXSFWISISL-NMVZSTGUSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
4.59
ALogP
5
HBA
1
HBD
106.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase MARK2 CHEMBL3831 | IC50 | 8.39 | 8.23 | 4.1 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.58 | 4.4033 | 26300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase MARK2 | IC50 | = | 4.07 | nM | 8.39 | PAR-1 FLIPR Assay: This assay measures the potency of the inventive compounds as... | - |
| Serine/threonine-protein kinase MARK2 | IC50 | = | 4.43 | nM | 8.35 | PAR-1 FLIPR Assay: This assay measures the potency of the inventive compounds as... | - |
| Serine/threonine-protein kinase MARK2 | IC50 | = | 11.3 | nM | 7.95 | PAR-1 FLIPR Assay: This assay measures the potency of the inventive compounds as... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 26300.0 | nM | 4.58 | MK-499 Filter Binding Assay: Drug cardiac arrhythmia is an important safety conc... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 39100.0 | nM | 4.41 | MK-499 Filter Binding Assay: Drug cardiac arrhythmia is an important safety conc... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 59700.0 | nM | 4.22 | MK-499 Filter Binding Assay: Drug cardiac arrhythmia is an important safety conc... | - |
Data from ChEMBL 36 via Core Engine