Compound Detail
CHEMBL176769
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COc1cc(OC)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL176769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKGRNGWUBQYAGP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
610.6
MW (Da)
5.70
ALogP
5
HBA
1
HBD
85.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | IC50 | 7.72 | 7.72 | 19.1 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 7.16 | 7.16 | 69.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 19.1 | nM | 7.72 | Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodo... | - |
| Substance-P receptor | IC50 | = | 69.9 | nM | 7.16 | Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00148-5 | Substance-P receptor | 1 |
| - | 10.1016/0960-894X(96)00148-5 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine