Compound Detail
CHEMBL142819
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C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL142819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOBMIXIISZAQGF-CAYVGHNUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.4
MW (Da)
4.81
ALogP
5
HBA
2
HBD
83.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.05 | 9.555 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.09 | nM | 10.05 | Inhibition of NK1 receptor | 18570365 |
| Substance-P receptor | IC50 | = | 0.88 | nM | 9.06 | Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed... | 9804700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804700 | 10.1021/jm980299k | Substance-P receptor | 1 |
| 18570365 | 10.1021/jm800219f | Substance-P receptor | 1 |
| 18570365 | 10.1021/jm800219f | Cavia porcellus | 1 |
| 18570365 | 10.1021/jm800219f | Meriones unguiculatus | 1 |
Data from ChEMBL 36 via Core Engine