Compound Detail
CHEMBL202775
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O=S(=O)(NCC1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL202775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKKGFVLMGTXNNX-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
619.7
MW (Da)
5.37
ALogP
6
HBA
3
HBD
88.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.62
Ki 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.24 | nM | 9.62 | Displacement of [125I]-labeled substance P from cloned human NK1 receptor expres... | 16307878 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 190.0 | nM | 6.72 | Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed... | 16307878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16307878 | 10.1016/j.bmcl.2005.11.026 | Substance-P receptor | 1 |
| 16307878 | 10.1016/j.bmcl.2005.11.026 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine