Compound Detail
CHEMBL2347413
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Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@H](N)C4)c3n2)c2ccc(F)cc21
Basic Information
| ChEMBL ID | CHEMBL2347413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUMHWUDGGPIPAG-IYVRIMFBSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
2.26
ALogP
6
HBA
3
HBD
114.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 8.4 | 6.9033 | 4.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 55.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Fu | 0.08 | - | Homo sapiens |
| T1/2 | 5.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) u... | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 581.0 | nM | 6.24 | Inhibition of SYK in human whole blood | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 848.0 | nM | 6.07 | Inhibition of SYK in human Ramos cells | 23350847 |
| Cytochrome P450 2C9 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP2C9 (unknown origin) | 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 | Mus musculus | 2 |
| 23350847 | 10.1021/jm301720p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23350847 | 10.1021/jm301720p | Cytochrome P450 2C9 | 1 |
| 23350847 | 10.1021/jm301720p | Plasma | 1 |
| 23350847 | 10.1021/jm301720p | Caco-2 | 1 |
| 23350847 | 10.1021/jm301720p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine