Compound Detail
CHEMBL2158221
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N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)n1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2158221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYFFPEOVSJSGAT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL257154 |
| Active Moiety | CHEMBL257154 |
3
Targets
3
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
3.96
ALogP
4
HBA
3
HBD
93.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL5570 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 95.25 | ng.hr.mL-1 | Mus musculus |
| CL | 51.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 133.16 | nM | Mus musculus |
| F | 12.0 | % | Mus musculus |
| T1/2 | 7.16 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Vd | 32.0 | 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 | = | 1.1 | nM | 8.96 | Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate aft... | 22039836 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 7.2 | nM | 8.14 | Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived ... | 22039836 |
| Cytochrome P450 2C9 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of CYP2C9 | 22039836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22039836 | 10.1021/jm200900q | Mus musculus | 11 |
| 22039836 | 10.1021/jm200900q | Macrophage colony-stimulating factor 1 receptor | 2 |
| 22039836 | 10.1021/jm200900q | Liver | 2 |
| 22039836 | 10.1021/jm200900q | Unchecked | 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 |
Data from ChEMBL 36 via Core Engine