Compound Detail
CHEMBL1289617
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Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
Basic Information
| ChEMBL ID | CHEMBL1289617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBOCLCGHZJWWCY-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
4.60
ALogP
5
HBA
0
HBD
41.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra... | 20951584 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.981 | nM | 8.4 | Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ... | 20951584 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1258.93 | nM | 5.9 | Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximit... | 20951584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1A | 2 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | Sodium-dependent serotonin transporter | 1 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1B | 1 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine