Compound Detail
CHEMBL2325221
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Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL2325221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYORSAKQRKOOSR-UHFFFAOYSA-N |
6
Targets
9
Activities
1
Assay Types
24
PK Parameters
20
Publications
0
Known Names
Molecular Properties
522.0
MW (Da)
5.84
ALogP
7
HBA
1
HBD
91.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 9 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 9.0 | 8.195 | 1.0 | 2 |
| Trypanosoma brucei gambiense CHEMBL613768 | EC50 | 9.0 | 9.0 | 1.0 | 2 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Trypanosoma vivax CHEMBL5209658 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 7.96 | 7.96 | 11.0 | 2 |
| Leishmania mexicana CHEMBL612880 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 43328.49 | ng.hr.mL-1 | Mus musculus |
| CL | 105.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 14.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 21.4 | ml/hr | Mus musculus |
| Cmax | 6500.0 | nM | Mus musculus |
| Cmax | 10000.0 | nM | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 1.6 | hr | Homo sapiens |
| T1/2 | 1.3 | hr | Mus musculus |
| T1/2 | 0.2167 | hr | Mus musculus |
| T1/2 | 4.0 | hr | Mus musculus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| T1/2 | 4.0 | hr | Homo sapiens |
| T1/2 | 24.0 | hr | Mus musculus |
| T1/2 | 24.0 | hr | Rattus norvegicus |
| T1/2 | 24.0 | hr | Homo sapiens |
| T1/2 | 5.7 | hr | - |
| T1/2 | 24.0 | hr | - |
| T1/2 | 24.0 | hr | - |
| T1/2 | 24.0 | hr | - |
| T1/2 | 7.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine