Compound Detail
CHEMBL235882
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Cc1cnc(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)cn1
Basic Information
| ChEMBL ID | CHEMBL235882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDQQOEIEIIKGPR-PKTZIBPZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
582.5
MW (Da)
5.78
ALogP
4
HBA
0
HBD
66.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.05 | 9.075 | 0.1 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.09 | nM | 10.05 | Displacement of [125I]SP from human NK1 receptor expressed in CHO cells | 17723300 |
| Substance-P receptor | IC50 | = | 8.0 | nM | 8.1 | Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in prese... | 17723300 |
| Cytochrome P450 3A4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human CYP3A4 | 17723300 |
| Cytochrome P450 2C9 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of human CYP2C9 | 17723300 |
| Cytochrome P450 2D6 | IC50 | = | 73000.0 | nM | 4.14 | Inhibition of human CYP2D6 | 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 | Gerbil, jird | 2 |
| 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