Compound Detail
CHEMBL5089071
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CC(C)CS(=O)(=O)N[C@H]1CC[C@H](Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)CC1
Basic Information
| ChEMBL ID | CHEMBL5089071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZBBFJPWMFEESI-JOCQHMNTSA-N |
3
Targets
3
Activities
1
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.53
ALogP
7
HBA
3
HBD
114.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Trypanosoma vivax CHEMBL5209658 | EC50 | 7.02 | 7.02 | 95.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2166.67 | ng.hr.mL-1 | Bos taurus |
| AUC | 350.0 | ng.hr.mL-1 | Bos taurus |
| CL | 11.0 | mL.min-1.g-1 | Mus musculus |
| CL | 5.9 | mL.min-1.g-1 | Mus musculus |
| CL | 0.5 | mL.min-1.g-1 | Bos taurus |
| CL | 0.5 | mL.min-1.g-1 | Bos taurus |
| CL | 20.0 | mL.min-1.kg-1 | Bos taurus |
| Cmax | 275.09 | nM | Bos taurus |
| F | 8.8 | % | Bos taurus |
| F | 74.0 | % | Mus musculus |
| Fu | 0.0016 | - | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Bos taurus |
| Tmax | 0.44 | hr | Bos taurus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 1.3 | nM | 8.89 | Antitrypanosomal activity against bloodstream Trypanosoma brucei brucei assessed... | 35303411 |
| Trypanosoma congolense | EC50 | = | 18.0 | nM | 7.75 | Antitrypanosomal activity against bloodstream Trypanosoma congolense IL3000 asse... | 35303411 |
| Trypanosoma vivax | EC50 | = | 95.0 | nM | 7.02 | Antitrypanosomal activity against bloodstream Trypanosoma vivax STIB 719/ ILRAD ... | 35303411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35303411 | 10.1021/acs.jmedchem.1c02104 | ADMET | 16 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | Trypanosoma congolense | 4 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | Trypanosoma vivax | 4 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | Trypanosoma brucei brucei | 2 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | No relevant target | 1 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | L6 | 1 |
Data from ChEMBL 36 via Core Engine