Compound Detail
CHEMBL392465
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CC(=O)N1CCC(C(=O)N2C[C@H](c3noc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)[C@@H](c3ccc(F)cc3C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL392465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCENFKCGBAWAEQ-FTJBHMTQSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
654.6
MW (Da)
6.85
ALogP
5
HBA
0
HBD
79.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.15 | 9.185 | 0.1 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.07 | nM | 10.15 | Displacement of [125I]SP from human NK1 receptor expressed in CHO cells | 17723300 |
| Substance-P receptor | IC50 | = | 6.0 | nM | 8.22 | Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in prese... | 17723300 |
| Cytochrome P450 2C9 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of human CYP2C9 | 17723300 |
| Cytochrome P450 2D6 | IC50 | = | 63000.0 | nM | 4.2 | Inhibition of human CYP2D6 | 17723300 |
| Cytochrome P450 3A4 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human CYP3A4 | 17723300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17723300 | 10.1016/j.bmcl.2007.08.028 | Substance-P receptor | 3 |
| 17723300 | 10.1016/j.bmcl.2007.08.028 | Cytochrome P450 3A4 | 1 |
| 17723300 | 10.1016/j.bmcl.2007.08.028 | Cytochrome P450 2D6 | 1 |
| 17723300 | 10.1016/j.bmcl.2007.08.028 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine