Compound Detail
CHEMBL140626
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C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1cc(F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL140626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NARUIMYMUWQLQE-CAYVGHNUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
4.35
ALogP
6
HBA
2
HBD
83.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.1 | nM | 10.0 | 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 |
Data from ChEMBL 36 via Core Engine