Compound Detail
CHEMBL4763289
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COc1cc(OCc2ccnc(Nc3cn(C)nn3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
Basic Information
| ChEMBL ID | CHEMBL4763289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNMOKWHHWDXEFZ-HOTGVXAUSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.26
ALogP
12
HBA
3
HBD
132.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL5570 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 43.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 5.7 | nM | 8.24 | Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag... | 32787110 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 48.0 | nM | 7.32 | Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c... | 32787110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787110 | 10.1021/acs.jmedchem.0c00936 | Macrophage colony-stimulating factor 1 receptor | 2 |
| 32787110 | 10.1021/acs.jmedchem.0c00936 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine