Compound Detail
CHEMBL4521954
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Basic Information
| ChEMBL ID | CHEMBL4521954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNSFYBCKLLABCJ-FQEVSTJZSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
2.04
ALogP
7
HBA
2
HBD
122.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.66 | 8.4467 | 2.2 | 3 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.58 | 7.58 | 26.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Voltage-gated delayed rectifier potassium channel KCNH1 CHEMBL3841 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2.188 | nM | 8.66 | Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor... | 31413800 |
| Beta-secretase 1 | IC50 | = | 4.571 | nM | 8.34 | Inhibition of BACE1 (unknown origin) | 31413800 |
| Beta-secretase 1 | IC50 | = | 4.6 | nM | 8.34 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 35059126 |
| Beta-secretase 2 | IC50 | = | 26.3 | nM | 7.58 | Inhibition of BACE2 (unknown origin) | 31413800 |
| Voltage-gated delayed rectifier potassium channel KCNH1 | IC50 | = | 1780.0 | nM | 5.75 | Inhibition of human ERG | 31413800 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by auto... | 35059126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31413800 | 10.1021/acsmedchemlett.9b00181 | Beta-secretase 1 | 2 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | ADMET | 2 |
| 31413800 | 10.1021/acsmedchemlett.9b00181 | Beta-secretase 2 | 1 |
| 31413800 | 10.1021/acsmedchemlett.9b00181 | Voltage-gated delayed rectifier potassium channel KCNH1 | 1 |
| 31413800 | 10.1021/acsmedchemlett.9b00181 | Lewis lung carcinoma cell line | 1 |
| 31413800 | 10.1021/acsmedchemlett.9b00181 | No relevant target | 1 |
| 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine