Compound Detail
CHEMBL441252
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CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL441252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZJXZOMJEDHZHJ-PRHLXUIMSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
699.5
MW (Da)
6.13
ALogP
6
HBA
1
HBD
108.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.0
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2647 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Substance-P receptor CHEMBL3942 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Substance-K receptor CHEMBL2647 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Substance-P receptor CHEMBL3942 | Kd | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9490.0 | ng.hr.mL-1 | Canis lupus familiaris |
| F | 37.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.3 | nM | 9.52 | In vitro binding to Tachykinin receptor 2 | 12127519 |
| Substance-P receptor | Ki | = | 0.8 | nM | 9.1 | In vitro binding to Tachykinin receptor 1 | 12127519 |
| Substance-P receptor | Kd | = | 10.0 | nM | 8.0 | In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction | 12127519 |
| Substance-K receptor | Kd | = | 10.0 | nM | 8.0 | In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction | 12127519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12127519 | 10.1016/s0960-894x(02)00340-2 | Substance-P receptor | 2 |
| 12127519 | 10.1016/s0960-894x(02)00340-2 | Substance-K receptor | 2 |
| 12127519 | 10.1016/s0960-894x(02)00340-2 | Cavia porcellus | 2 |
| 12127519 | 10.1016/s0960-894x(02)00340-2 | Canis familiaris | 2 |
Data from ChEMBL 36 via Core Engine