Compound Detail
CHEMBL4748740
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COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
Basic Information
| ChEMBL ID | CHEMBL4748740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUHWRSWKWURVPP-ROUUACIJSA-N |
7
Targets
11
Activities
2
Assay Types
23
PK Parameters
20
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
3.87
ALogP
11
HBA
3
HBD
119.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.77
Kd 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 8.77 | 8.27 | 1.7 | 2 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL5570 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | Kd | 6.35 | 6.35 | 450.0 | 1 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | Kd | 5.72 | 5.72 | 1900.0 | 1 |
| Panc02 CHEMBL4483283 | IC50 | 5.52 | 5.135 | 3000.0 | 2 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 5.45 | 5.45 | 3560.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Kd | 5.02 | 5.02 | 9500.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | Kd | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 21.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 64.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 37.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 32.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 91.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 293.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 208.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 14.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.2 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 100.0 | % | Mus musculus |
| F | 81.0 | % | Rattus norvegicus |
| F | 37.0 | % | Canis lupus familiaris |
| F | 21.0 | % | Macaca fascicularis |
| Fu | 0.065 | - | Homo sapiens |
| T1/2 | 2.2 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 1.37 | hr | Canis lupus familiaris |
| T1/2 | 0.96 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine