Compound Detail
CHEMBL70157
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O=S(=O)(c1ccccc1)N1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1
Basic Information
| ChEMBL ID | CHEMBL70157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLQXIDSIUQQUFD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
3.73
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.17
Kd 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 7.2 | 7.2 | 63.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 6.7 | nM | 8.17 | Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [1... | 12798336 |
| Oryctolagus cuniculus | Kd | = | 63.1 | nM | 7.2 | Ability to antagonise the contractile effects of the selective NK2 receptor agon... | 12798336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12798336 | 10.1016/s0960-894x(03)00343-3 | Substance-K receptor | 1 |
| 12798336 | 10.1016/s0960-894x(03)00343-3 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine