Compound Detail
CHEMBL5197842
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C[C@@]1(C(F)F)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5197842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTJCZTUJQZPFNJ-RBUKOAKNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
1.97
ALogP
7
HBA
3
HBD
148.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.11
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.62 | 4.62 | 24240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 10.0 | nM | 8.0 | Inhibition of BACE1 (unknown origin) | 34838652 |
| Beta-secretase 1 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human ... | 34838652 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24240.0 | nM | 4.62 | Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand b... | 34838652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34838652 | 10.1016/j.bmcl.2021.128463 | ADMET | 3 |
| 34838652 | 10.1016/j.bmcl.2021.128463 | Beta-secretase 1 | 2 |
| 34838652 | 10.1016/j.bmcl.2021.128463 | No relevant target | 2 |
| 34838652 | 10.1016/j.bmcl.2021.128463 | Rattus norvegicus | 1 |
| 34838652 | 10.1016/j.bmcl.2021.128463 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine