Compound Detail
CHEMBL418800
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C[C@H](O[C@H]1CCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL418800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBZJAXSAZUPUBI-JBYOLUDKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
5.30
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL4027 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 25.0 | nM | 7.6 | Antagonism of NK1 receptor in rat liver microsomes. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10118-4 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine