Compound Detail
CHEMBL51477
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O=C(O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL51477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEMUQYVGNWVOOC-RBUKOAKNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
4.73
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 66.0 | nM | 7.18 | Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in ... | 8627597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8627597 | 10.1021/jm950654w | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine