Compound Detail
CHEMBL237796
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CC(=O)N1CCC(C(=O)N2C[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL237796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOPIOMWNHRCPAA-LOSJGSFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
5.18
ALogP
3
HBA
0
HBD
60.9
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.97 | nM | 9.01 | Displacement of [125I]SP from human NK1 receptor expressed in CHO cells | 17723300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17723300 | 10.1016/j.bmcl.2007.08.028 | Substance-P receptor | 4 |
Data from ChEMBL 36 via Core Engine