Compound Detail
CHEMBL444086
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COc1ccc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL444086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUBGVFLMAHPWIA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
5.70
ALogP
4
HBA
1
HBD
75.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | IC50 | 7.93 | 7.93 | 11.8 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 6.2 | 6.2 | 634.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 11.8 | nM | 7.93 | Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodo... | - |
| Substance-P receptor | IC50 | = | 634.0 | nM | 6.2 | 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