Compound Detail
CHEMBL1951630
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CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL1951630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIHCCJJWSBAMTD-RRPNLBNLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
629.6
MW (Da)
6.02
ALogP
3
HBA
0
HBD
60.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.33 | 10.33 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.047 | nM | 10.33 | Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells afte... | 22189275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22189275 | 10.1016/j.bmc.2011.11.048 | Liver microsomes | 1 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Cavia porcellus | 1 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Substance-P receptor | 1 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine