Compound Detail
CHEMBL4876457
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
Basic Information
| ChEMBL ID | CHEMBL4876457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOYSJYDAYLKBNM-UHFFFAOYSA-N |
9
Targets
19
Activities
2
Assay Types
17
PK Parameters
19
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
3.90
ALogP
4
HBA
3
HBD
110.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 7.19
EC50 9 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | EC50 | 8.66 | 8.66 | 2.2 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 8.28 | 7.6029 | 5.3 | 7 |
| Plasmodium vivax CHEMBL613013 | EC50 | 7.36 | 7.36 | 44.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.19 | 6.632 | 64.0 | 5 |
| Substance-P receptor CHEMBL249 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7840.09 | ng.hr.mL-1 | Mus musculus |
| AUC | 17993.64 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 15000.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 16000.0 | mL.min-1.g-1 | Mus musculus |
| CL | 35000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 44000.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 47000.0 | mL.min-1.g-1 | Mus musculus |
| CL | 3.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2100.0 | nM | Mus musculus |
| Cmax | 6200.0 | nM | Rattus norvegicus |
| F | 70.0 | % | Mus musculus |
| F | 73.0 | % | Rattus norvegicus |
| T1/2 | 3.2 | hr | Mus musculus |
| T1/2 | 3.8 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine