Compound Detail
CHEMBL1765493
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Cc1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL1765493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSKCQNQJZYGBIZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
5.26
ALogP
2
HBA
1
HBD
56.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.47 | 6.47 | 342.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 342.0 | nM | 6.47 | Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO... | 21421318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21421318 | 10.1016/j.bmc.2011.02.031 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine