Compound Detail
CHEMBL3917530
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(C(F)(F)F)cn3)cs2)CO1
Basic Information
| ChEMBL ID | CHEMBL3917530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZHRZUNUORUAKI-NSTVUXKKSA-N |
3
Targets
7
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.49
ALogP
8
HBA
2
HBD
102.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.32 | 7.47 | 4.8 | 5 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.47 | 6.47 | 338.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.15 | 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 | = | 4.8 | nM | 8.32 | Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... | 29613789 |
| Beta-secretase 1 | IC50 | = | 54.0 | nM | 7.27 | BACE1 Cell-Free Assay: The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Gr... | - |
| Beta-secretase 1 | IC50 | = | 54.0 | nM | 7.27 | Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... | - |
| Beta-secretase 1 | IC50 | = | 54.0 | nM | 7.27 | Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... | - |
| Beta-secretase 1 | IC50 | = | 60.2 | nM | 7.22 | Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
| Beta-secretase 2 | IC50 | = | 338.0 | nM | 6.47 | Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11700.0 | nM | 4.93 | 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 | 4 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Beta-secretase 1 | 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 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine