Compound Detail
CHEMBL431645
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COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL431645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJHSHAAGDWUFBT-NVMNQCDNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.06
ALogP
6
HBA
3
HBD
146.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 12.0 | nM | 7.92 | Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast... | 12941345 |
| Tyrosine-protein kinase SYK | IC50 | = | 12.0 | nM | 7.92 | Inhibition of SYK | 22257213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22257213 | 10.1021/jm201271b | Tyrosine-protein kinase SYK | 2 |
| 12941345 | 10.1016/s0960-894x(03)00658-9 | Tyrosine-protein kinase SYK | 1 |
| 12941345 | 10.1016/s0960-894x(03)00658-9 | Low affinity immunoglobulin epsilon Fc receptor | 1 |
| 12941345 | 10.1016/s0960-894x(03)00658-9 | No relevant target | 1 |
| 22257213 | 10.1021/jm201271b | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine