Compound Detail
CHEMBL173841
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CCOC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL173841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRYBFLWUJSWSOS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.5
MW (Da)
7.27
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.77
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 9.77 | 9.77 | 0.2 | 1 |
| Substance-K receptor CHEMBL4554 | Ki | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 0.1698 | nM | 9.77 | The compound was evaluated for the inhibition of [Nle10]-NKA(4-10)-induced contr... | - |
| Substance-K receptor | Ki | = | 0.9 | nM | 9.05 | Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum mem... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80694-0 | Cavia porcellus | 2 |
| - | 10.1016/S0960-894X(00)80694-0 | Substance-K receptor | 1 |
| - | 10.1016/S0960-894X(00)80694-0 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine