Compound Detail
CHEMBL423913
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C[C@H](OC[C@@H](c1ccccc1)N1CCN(CCOCC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL423913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VONJODYKTRPIQC-MBSDFSHPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
5.26
ALogP
5
HBA
1
HBD
62.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 2.512 | nM | 8.6 | Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells | 12565946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565946 | 10.1016/s0960-894x(02)00956-3 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine