Compound Detail
CHEMBL2023802
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Basic Information
| ChEMBL ID | CHEMBL2023802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQNNUQKZSZVOBC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
9
PK Parameters
15
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
4.61
ALogP
8
HBA
2
HBD
120.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.32 | 5.32 | 4819.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 43.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| Fu | 0.03 | - | Homo sapiens |
| Fu | 0.038 | - | Rattus norvegicus |
| Fu | 0.056 | - | Canis lupus familiaris |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 3.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-derived growth factor receptor beta | IC50 | = | 3.0 | nM | 8.52 | Inhibition of PDGFRbeta | 22497760 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CSF-1R | 22497760 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Flt3 | 22497760 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 4819.0 | nM | 5.32 | Inhibition of KDR | 22497760 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of human ERG | 22497760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Rattus norvegicus | 4 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Canis familiaris | 4 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Plasma | 3 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Platelet-derived growth factor receptor beta | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Macrophage colony-stimulating factor 1 receptor | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Vascular endothelial growth factor receptor 2 | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Cytochrome P450 1A2 | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Cytochrome P450 2C19 | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Cytochrome P450 2C9 | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Cytochrome P450 2D6 | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Cytochrome P450 3A4 | 1 |
| 22497760 | 10.1016/j.bmcl.2012.03.074 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine