Compound Detail
CHEMBL176853
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CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL176853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOCWHPYADPPCAK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
7.38
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.63
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL4554 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 8.63 | 8.63 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 1.5 | nM | 8.82 | Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum mem... | - |
| Oryctolagus cuniculus | Kd | = | 2.344 | nM | 8.63 | The compound was evaluated for the inhibition of [Nle10]-NKA(4-10)-induced contr... | - |
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