Compound Detail
CHEMBL3416024
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Basic Information
| ChEMBL ID | CHEMBL3416024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSWIMSKPKNDUFL-QWHCGFSZSA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
2.48
ALogP
6
HBA
5
HBD
134.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 8.57 | 7.7275 | 2.7 | 4 |
| ADMET CHEMBL612558 | IC50 | 5.28 | 5.28 | 5267.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
| MRT | 7.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 2.7 | nM | 8.57 | Chip Based Microfluidic Mobility Shift Assay: All assays were performed in 384 w... | - |
| Tyrosine-protein kinase SYK | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as subs... | 25633741 |
| Tyrosine-protein kinase SYK | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho... | 25633741 |
| Tyrosine-protein kinase SYK | IC50 | = | 302.0 | nM | 6.52 | Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes assessed as phos... | 25633741 |
| ADMET | IC50 | = | 5267.0 | nM | 5.28 | Cytotoxicity against C57BL/6 mouse bone marrow cells assessed as growth inhibiti... | 25633741 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay | 25633741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25633741 | 10.1021/jm5018863 | Rattus norvegicus | 7 |
| 25633741 | 10.1021/jm5018863 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 25633741 | 10.1021/jm5018863 | Tyrosine-protein kinase SYK | 3 |
| 25633741 | 10.1021/jm5018863 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine