Compound Detail
CHEMBL248407
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Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
Basic Information
| ChEMBL ID | CHEMBL248407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNQPSLZAXAGIOD-UHFFFAOYSA-N |
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
4.71
ALogP
6
HBA
0
HBD
58.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
Ki 4 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.9 | 8.2 | 1.3 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in... | 17629698 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.995 | nM | 8.7 | Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO ... | 17629698 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 25.12 | nM | 7.6 | Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO ... | 17629698 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H]WAY 100635 from human recombinant 5HT1A receptor expressed i... | 17629698 |
| Cytochrome P450 2C9 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP2C9 | 17629698 |
| Cytochrome P450 2C19 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP2C19 | 17629698 |
| Cytochrome P450 3A4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of CYP3A4 | 17629698 |
| Cytochrome P450 2D6 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of CYP2D6 | 17629698 |
| Cytochrome P450 1A2 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of CYP1A2 | 17629698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1A | 2 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1B | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1D | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Sodium-dependent serotonin transporter | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 1A2 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 2C9 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 2C19 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 2D6 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine