Compound Detail
CHEMBL2158297
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N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)n1
Basic Information
| ChEMBL ID | CHEMBL2158297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSVFWIDDNJEWEB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
4.83
ALogP
5
HBA
2
HBD
114.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL5570 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 68.0 | ng.hr.mL-1 | Mus musculus |
| CL | 205.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 238.58 | nM | Mus musculus |
| F | 18.0 | % | Mus musculus |
| T1/2 | 0.41 | hr | Mus musculus |
| T1/2 | 0.23 | hr | Mus musculus |
| Vd | 7.27 | 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 | = | 1.3 | nM | 8.89 | Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate aft... | 22039836 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 4.7 | nM | 8.33 | Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived ... | 22039836 |
| Cytochrome P450 3A4 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP3A4 | 22039836 |
| Cytochrome P450 2C19 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of CYP2C19 | 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