Compound Detail
CHEMBL5970882
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C[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1cc(F)c(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5970882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZMWAYUMGJCBRT-SSDOTTSWSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
4.05
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.89
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 7.89 | 7.89 | 13.0 | 2 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 13.0 | nM | 7.89 | Binding Competition Assay: The ability of compounds of the invention to inhibit ... | - |
| Neuromedin-K receptor | Ki | = | 13.0 | nM | 7.89 | Binding Competition Assay: The ability of compounds of the invention to inhibit ... | - |
| Neuromedin-K receptor | IC50 | = | 24.0 | nM | 7.62 | Binding Competition Assay: The ability of compounds of the invention to inhibit ... | - |
| Substance-K receptor | Ki | = | 3500.0 | nM | 5.46 | Binding Assay: The affinity of compounds of the invention for the NK-2 receptor ... | - |
| Substance-P receptor | Ki | = | 24000.0 | nM | 4.62 | Binding Assay: The affinity of compounds of the invention for the NK-1 receptor ... | - |
Data from ChEMBL 36 via Core Engine