Compound Detail
CHEMBL2158294
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Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCCCC4)c3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL2158294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVQZJJDQRBMAQM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.17
ALogP
6
HBA
2
HBD
119.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL5570 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 101.25 | ng.hr.mL-1 | Mus musculus |
| CL | 81.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 162.78 | nM | Mus musculus |
| F | 13.0 | % | Mus musculus |
| T1/2 | 0.54 | hr | Mus musculus |
| T1/2 | 0.4 | hr | Mus musculus |
| Vd | 3.85 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 1.6 | nM | 8.8 | Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate aft... | 22039836 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 23.0 | nM | 7.64 | Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived ... | 22039836 |
| Cytochrome P450 3A4 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of CYP3A4 | 22039836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22039836 | 10.1021/jm200900q | Mus musculus | 8 |
| 22039836 | 10.1021/jm200900q | Macrophage colony-stimulating factor 1 receptor | 2 |
| 22039836 | 10.1021/jm200900q | Liver microsomes | 1 |
| 22039836 | 10.1021/jm200900q | Cytochrome P450 1A2 | 1 |
| 22039836 | 10.1021/jm200900q | Cytochrome P450 2C9 | 1 |
| 22039836 | 10.1021/jm200900q | Cytochrome P450 2C19 | 1 |
| 22039836 | 10.1021/jm200900q | Cytochrome P450 3A4 | 1 |
| 22039836 | 10.1021/jm200900q | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22039836 | 10.1021/jm200900q | No relevant target | 1 |
| 22039836 | 10.1021/jm200900q | Liver | 1 |
Data from ChEMBL 36 via Core Engine