Compound Detail
CHEMBL3216541
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CCN(CC)CCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJDISPAXDPMWAL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1802544 |
| Active Moiety | CHEMBL1802544 |
2
Targets
2
Activities
1
Assay Types
20
PK Parameters
7
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
5.80
ALogP
5
HBA
1
HBD
56.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.05 | 4.05 | 89600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2287.75 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2182.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5011.65 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7765.8 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 126.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 69.8 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 71.8 | mL.min-1.g-1 | Mus musculus |
| Cmax | 380.0 | nM | Rattus norvegicus |
| Cmax | 540.0 | nM | Rattus norvegicus |
| Cmax | 920.0 | nM | Rattus norvegicus |
| F | 22.0 | % | Rattus norvegicus |
| T1/2 | 0.2283 | hr | Homo sapiens |
| T1/2 | 0.4133 | hr | Rattus norvegicus |
| T1/2 | 0.4017 | hr | Mus musculus |
| T1/2 | 7.3 | hr | Rattus norvegicus |
| T1/2 | 6.4 | hr | Rattus norvegicus |
| Tmax | 4.133 | hr | Rattus norvegicus |
| Tmax | 10.67 | hr | Rattus norvegicus |
| Tmax | 20.0 | hr | Rattus norvegicus |
| Vd | 18.9 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 80.0 | nM | 7.1 | Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 infec... | 21644541 |
| L6 | IC50 | = | 89600.0 | nM | 4.05 | Cytotoxicity at rat L6 cells after 72 hrs by microplate alamar blue assay | 21644541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21644541 | 10.1021/jm200227r | Rattus norvegicus | 18 |
| 21644541 | 10.1021/jm200227r | Plasmodium berghei | 14 |
| 21644541 | 10.1021/jm200227r | Liver microsomes | 4 |
| 21644541 | 10.1021/jm200227r | Plasma | 2 |
| 21644541 | 10.1021/jm200227r | Liver | 2 |
| 21644541 | 10.1021/jm200227r | Plasmodium falciparum | 1 |
| 21644541 | 10.1021/jm200227r | L6 | 1 |
Data from ChEMBL 36 via Core Engine