Compound Detail
CHEMBL101148
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C[C@@H](O[C@H]1CCCN(Cc2nc[nH]n2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL101148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVXYGQKELRXDBW-PDXHDDNESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
6.33
ALogP
4
HBA
1
HBD
54.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL4027 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.16 | nM | 9.8 | Antagonism of NK1 receptor in rat liver microsomes. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10118-4 | Unchecked | 3 |
| - | 10.1016/S0960-894X(97)10118-4 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine