Compound Detail
CHEMBL5076865
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CC(C)CS(=O)(=O)N[C@H]1CC[C@H](Nc2nc(N)c(C(=O)c3c(Cl)cc(CN(C)C)cc3Cl)s2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL5076865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSMTYFXIOSMYJF-NRZPPVGBSA-N |
| Parent Compound | CHEMBL5095528 |
| Active Moiety | CHEMBL5095528 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
4.62
ALogP
8
HBA
3
HBD
117.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma vivax CHEMBL5209658 | EC50 | 10.3 | 10.3 | 0.1 | 1 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 9.23 | 9.23 | 0.6 | 1 |
| L6 CHEMBL614793 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.1 | mL.min-1.g-1 | Bos taurus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma vivax | EC50 | = | 0.05 | nM | 10.3 | Antitrypanosomal activity against bloodstream Trypanosoma vivax STIB 719/ ILRAD ... | 35303411 |
| Trypanosoma congolense | EC50 | = | 0.59 | nM | 9.23 | Antitrypanosomal activity against bloodstream Trypanosoma congolense IL3000 asse... | 35303411 |
| L6 | EC50 | = | 4300.0 | nM | 5.37 | 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 | Trypanosoma congolense | 2 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | Trypanosoma vivax | 2 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | No relevant target | 1 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | ADMET | 1 |
| 35303411 | 10.1021/acs.jmedchem.1c02104 | L6 | 1 |
Data from ChEMBL 36 via Core Engine