Compound Detail
CHEMBL5074906
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CC(C)CS(=O)(=O)N[C@H]1CC[C@H](Nc2nc(N)c(C(=O)c3c(F)cc(CN(C)C)cc3F)s2)CC1
Basic Information
| ChEMBL ID | CHEMBL5074906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPIZNCDXFXBQNR-WKILWMFISA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
3.59
ALogP
8
HBA
3
HBD
117.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma vivax CHEMBL5209658 | EC50 | 10.1 | 10.1 | 0.1 | 1 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| L6 CHEMBL614793 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2333.33 | ng.hr.mL-1 | Bos taurus |
| AUC | 8333.33 | ng.hr.mL-1 | Bos taurus |
| CL | 1.1 | mL.min-1.g-1 | Bos taurus |
| CL | 15.0 | mL.min-1.kg-1 | Bos taurus |
| Cmax | 3209.48 | nM | Bos taurus |
| Cmax | 64.19 | nM | Mus musculus |
| F | 73.0 | % | Bos taurus |
| T1/2 | 4.0 | hr | Bos taurus |
| Tmax | 1.3 | hr | Bos taurus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma vivax | EC50 | = | 0.08 | nM | 10.1 | Antitrypanosomal activity against bloodstream Trypanosoma vivax STIB 719/ ILRAD ... | 35303411 |
| Trypanosoma congolense | EC50 | = | 3.2 | nM | 8.49 | Antitrypanosomal activity against bloodstream Trypanosoma congolense IL3000 asse... | 35303411 |
| L6 | EC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability measur... | 35303411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35303411 | 10.1021/acs.jmedchem.1c02104 | ADMET | 10 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | Trypanosoma vivax | 7 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | Trypanosoma congolense | 4 |
| 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