Compound Detail
CHEMBL4204163
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C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OC(F)F)cn3)cs2)CO1
Basic Information
| ChEMBL ID | CHEMBL4204163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVDAZKKMTJRHDZ-GSRNSYJJSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
2.47
ALogP
10
HBA
2
HBD
124.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.14 | 7.8067 | 7.2 | 3 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.43 | 6.43 | 367.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.63 | 4.63 | 23600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | Rattus norvegicus |
| T1/2 | 6.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 7.2 | nM | 8.14 | Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... | 29613789 |
| Beta-secretase 1 | IC50 | = | 7.3 | nM | 8.14 | Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... | - |
| Beta-secretase 1 | IC50 | = | 72.5 | nM | 7.14 | Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
| Beta-secretase 2 | IC50 | = | 367.0 | nM | 6.43 | Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 23600.0 | nM | 4.63 | Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding po... | 29613789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29613789 | 10.1021/acs.jmedchem.8b00246 | ADMET | 9 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Beta-secretase 1 | 2 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Unchecked | 2 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Cathepsin D | 1 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Beta-secretase 2 | 1 |
Data from ChEMBL 36 via Core Engine