Compound Detail
CHEMBL554713
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COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
Basic Information
| ChEMBL ID | CHEMBL554713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCVDEBWDINFSGJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
4.07
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.1 | nM | 8.96 | Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125... | 8576917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576917 | 10.1021/jm950616c | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine