Compound Detail
CHEMBL313931
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COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL313931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNQBWJMVOBQXKB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
710.7
MW (Da)
6.09
ALogP
7
HBA
0
HBD
80.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2813 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Substance-P receptor CHEMBL3942 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 3.64 | nM | 8.44 | Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I... | - |
| Substance-P receptor | IC50 | = | 8.72 | nM | 8.06 | Binding affinity for NK1 receptor in guinea pig lung was determined by using [12... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10013-0 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(97)10013-0 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine