Compound Detail
CHEMBL212931
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CN(C[C@@H]1CCC(=O)N1)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL212931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLLDRPOJCLGUHA-KHUIQGCPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
5.77
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.48
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.81 | nM | 9.09 | Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells | 16824752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16824752 | 10.1016/j.bmcl.2006.06.035 | Substance-P receptor | 1 |
| 16824752 | 10.1016/j.bmcl.2006.06.035 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine