Compound Detail
CHEMBL3109356
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Basic Information
| ChEMBL ID | CHEMBL3109356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPPOUAQYRUUFNJ-GHTZIAJQSA-N |
5
Targets
6
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.65
ALogP
7
HBA
1
HBD
69.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL2749 | IC50 | 8.4 | 8.0 | 4.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 6.55 | 6.55 | 282.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.23 | 5.23 | 5880.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 730.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 160.37 | nM | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of FLT3 (unknown origin) | 24900776 |
| Platelet-derived growth factor receptor beta | IC50 | = | 4.0 | nM | 8.4 | Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incub... | 24900776 |
| Platelet-derived growth factor receptor beta | IC50 | = | 25.0 | nM | 7.6 | Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incub... | 24900776 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of KDR (unknown origin) | 24900776 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 282.0 | nM | 6.55 | Inhibition of cFMS (unknown origin) | 24900776 |
| Cytochrome P450 2D6 | IC50 | = | 5880.0 | nM | 5.23 | Inhibition of CYP2D6 (unknown origin) | 24900776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900776 | 10.1021/ml4003953 | Rattus norvegicus | 5 |
| 24900776 | 10.1021/ml4003953 | LLC-PK1 | 3 |
| 24900776 | 10.1021/ml4003953 | Platelet-derived growth factor receptor beta | 2 |
| 24900776 | 10.1021/ml4003953 | Liver microsome | 2 |
| 24900776 | 10.1021/ml4003953 | ADMET | 2 |
| 24900776 | 10.1021/ml4003953 | No relevant target | 1 |
| 24900776 | 10.1021/ml4003953 | Cytochrome P450 3A4 | 1 |
| 24900776 | 10.1021/ml4003953 | Cytochrome P450 2D6 | 1 |
| 24900776 | 10.1021/ml4003953 | Cytochrome P450 2C9 | 1 |
| 24900776 | 10.1021/ml4003953 | Cytochrome P450 2C19 | 1 |
| 24900776 | 10.1021/ml4003953 | Cytochrome P450 1A2 | 1 |
| 24900776 | 10.1021/ml4003953 | Mast/stem cell growth factor receptor Kit | 1 |
| 24900776 | 10.1021/ml4003953 | Vascular endothelial growth factor receptor 2 | 1 |
| 24900776 | 10.1021/ml4003953 | Macrophage colony-stimulating factor 1 receptor | 1 |
| 24900776 | 10.1021/ml4003953 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine