Compound Detail
CHEMBL5285318
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CN(C)Cc1[nH]nnc1CN1CCO[C@@]2(CC[C@@H](c3ccccc3OC(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5285318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXDHHASFXFRRTG-JSRBVGTNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
4.77
ALogP
7
HBA
1
HBD
75.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.4 | nM | 8.85 | Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cell... | 34213340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine