Compound Detail
CHEMBL544892
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CCN(CC)c1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL544892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZWKVJAHANVPTE-CPTHQKRGSA-N |
| Parent Compound | CHEMBL1193479 |
| Active Moiety | CHEMBL1193479 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
3.10
ALogP
8
HBA
2
HBD
80.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 1.995 | nM | 8.7 | Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chines... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00163-1 | Substance-P receptor | 1 |
| - | 10.1016/0960-894X(96)00163-1 | Mustela putorius furo | 1 |
Data from ChEMBL 36 via Core Engine