Compound Detail
CHEMBL2347996
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Basic Information
| ChEMBL ID | CHEMBL2347996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEVNJCLJFXHCCC-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
2.69
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 7.58 | 6.9275 | 26.0 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 48.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.04 | - | Homo sapiens |
| T1/2 | 0.52 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) u... | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 26.0 | nM | 7.58 | Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preinc... | 28268139 |
| Tyrosine-protein kinase SYK | IC50 | = | 450.0 | nM | 6.35 | Inhibition of SYK in human Ramos cells | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 634.0 | nM | 6.2 | Inhibition of SYK in human whole blood | 23350847 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of human ERG channel | 23350847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23350847 | 10.1021/jm301720p | Rattus norvegicus | 5 |
| 23350847 | 10.1021/jm301720p | Liver microsomes | 3 |
| 23350847 | 10.1021/jm301720p | Tyrosine-protein kinase SYK | 3 |
| 23350847 | 10.1021/jm301720p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23350847 | 10.1021/jm301720p | Cytochrome P450 3A4 | 1 |
| 23350847 | 10.1021/jm301720p | Plasma | 1 |
| 23350847 | 10.1021/jm301720p | Caco-2 | 1 |
| 23350847 | 10.1021/jm301720p | No relevant target | 1 |
| 28268139 | 10.1016/j.bmcl.2017.02.060 | Tyrosine-protein kinase SYK | 1 |
Data from ChEMBL 36 via Core Engine