Compound Detail
CHEMBL379984
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Basic Information
| ChEMBL ID | CHEMBL379984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKUXMAFSBAOKLA-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
7
PK Parameters
14
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
2.12
ALogP
5
HBA
2
HBD
81.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.22
IC50 1 meas. best 5.52
Ki 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.04 | 8.04 | 9.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 852.45 | nM | Rattus norvegicus |
| Cmax | 1461.35 | nM | Canis lupus familiaris |
| F | 50.0 | % | Rattus norvegicus |
| F | 80.0 | % | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 2.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 9.2 | nM | 8.04 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells | 16722631 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 60.0 | nM | 7.22 | Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay | 16722631 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of hERG potassium channel in HEK293 cells by patch clamp assay | 16722631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722631 | 10.1021/jm0508641 | Rattus norvegicus | 4 |
| 16722631 | 10.1021/jm0508641 | Canis familiaris | 3 |
| 16722631 | 10.1021/jm0508641 | 5-hydroxytryptamine receptor 1A | 2 |
| 16722631 | 10.1021/jm0508641 | Adrenergic receptor alpha-1 | 2 |
| 16722631 | 10.1021/jm0508641 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 16722631 | 10.1021/jm0508641 | Alpha-2A adrenergic receptor | 1 |
| 16722631 | 10.1021/jm0508641 | D(2) dopamine receptor | 1 |
| 16722631 | 10.1021/jm0508641 | Liver microsomes | 1 |
| 16722631 | 10.1021/jm0508641 | Homo sapiens | 1 |
| 16722631 | 10.1021/jm0508641 | Cytochrome P450 1A2 | 1 |
| 16722631 | 10.1021/jm0508641 | Cytochrome P450 2C9 | 1 |
| 16722631 | 10.1021/jm0508641 | Cytochrome P450 2D6 | 1 |
| 16722631 | 10.1021/jm0508641 | Cytochrome P450 3A4 | 1 |
| 16722631 | 10.1021/jm0508641 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine