Compound Detail
CHEMBL2347419
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CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21
Basic Information
| ChEMBL ID | CHEMBL2347419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMIKJDRGVKWQER-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
3.03
ALogP
8
HBA
3
HBD
121.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 7.52 | 7.14 | 30.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.2 | 5.2 | 6320.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) u... | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 101.0 | nM | 7.0 | Inhibition of SYK in human whole blood | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 127.0 | nM | 6.9 | Inhibition of SYK in human Ramos cells | 23350847 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6320.0 | nM | 5.2 | Inhibition of human ERG channel | 23350847 |
| Cytochrome P450 2D6 | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of CYP2D6 (unknown origin) | 23350847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23350847 | 10.1021/jm301720p | Tyrosine-protein kinase SYK | 3 |
| 23350847 | 10.1021/jm301720p | Liver microsomes | 2 |
| 23350847 | 10.1021/jm301720p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23350847 | 10.1021/jm301720p | Cytochrome P450 2D6 | 1 |
| 23350847 | 10.1021/jm301720p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine