Compound Detail
CHEMBL5093303
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C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
Basic Information
| ChEMBL ID | CHEMBL5093303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXQACBKQPQKDBW-NRFANRHFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
2.78
ALogP
8
HBA
2
HBD
131.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild... | 35059126 |
| Beta-secretase 1 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 35059126 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by auto... | 35059126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059126 | 10.1021/acsmedchemlett.1c00445 | ADMET | 2 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Beta-secretase 1 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine