Compound Detail
CHEMBL1092755
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C[C@@H](O[C@H]1CN2C(=O)C=CCC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1092755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIUIONPWXDNWET-RMXHKDRNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
487.4
MW (Da)
6.26
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.89 | 10.085 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.013 | nM | 10.89 | Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells | 20188553 |
| Substance-P receptor | IC50 | = | 0.53 | nM | 9.28 | Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells... | 20188553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188553 | 10.1016/j.bmcl.2010.01.120 | Substance-P receptor | 3 |
Data from ChEMBL 36 via Core Engine