Compound Detail
CHEMBL5589768
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N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5589768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGQOMGTVMVBTTP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
12
PK Parameters
9
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
4.10
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Ki 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.47 | 8.145 | 3.4 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.08 | 4.08 | 83000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 75.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10.11 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 136.7 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 0.04521 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.00378 | ug.mL-1 | Rattus norvegicus |
| MRT | 1.738 | hr | Rattus norvegicus |
| MRT | 2.539 | hr | Rattus norvegicus |
| T1/2 | 0.8667 | hr | Rattus norvegicus |
| T1/2 | 1.168 | hr | Rattus norvegicus |
| T1/2 | 1.612 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 3.4 | nM | 8.47 | Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell me... | 38901106 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membr... | 38901106 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibit... | 38901106 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiol... | 38901106 |
| ADMET | IC50 | = | 83000.0 | nM | 4.08 | Hepatotoxicity in human HepG2 cells incubated for 24 hrs by PrestoBlue reagent b... | 38901106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38901106 | 10.1016/j.ejmech.2024.116601 | ADMET | 19 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Rattus norvegicus | 12 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | 5-hydroxytryptamine receptor 6 | 5 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | HT-22 | 3 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Adrenergic receptor alpha-1 | 1 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Histamine H1 receptor | 1 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Muscarinic acetylcholine receptor M1 | 1 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38901106 | 10.1016/j.ejmech.2024.116601 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine