Compound Detail
CHEMBL1270066
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CC(=O)N[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
Basic Information
| ChEMBL ID | CHEMBL1270066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAOIHBIAGRVDAR-KBJGYGKASA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
5.59
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 11.0 | 10.41 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10040.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 63.0 | % | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 0.01 | nM | 11.0 | Antagonist activity at NK1 receptor (unknown origin) assessed as inhibition of s... | - |
| Substance-P receptor | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO... | 20846861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20846861 | 10.1016/j.bmcl.2010.08.059 | Meriones unguiculatus | 3 |
| 20846861 | 10.1016/j.bmcl.2010.08.059 | Rattus norvegicus | 3 |
| 20846861 | 10.1016/j.bmcl.2010.08.059 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine