Compound Detail
CHEMBL296228
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FC(F)(F)c1cc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL296228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNQQINUYFDRYPI-RRPNLBNLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
7.54
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.9 | 6.735 | 125.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 125.0 | nM | 6.9 | Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykin... | 7490729 |
| Substance-P receptor | IC50 | = | 270.0 | nM | 6.57 | Tested for binding affinity by measuring displacement of [125I]SP from human NK-... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7490729 | 10.1021/jm00024a007 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(00)80046-3 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine