Compound Detail
CHEMBL5094897
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CNCc1cc(F)c(C(=O)c2sc(N[C@H]3CC[C@H](NS(=O)(=O)CC(C)C)CC3)nc2N)c(F)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL5094897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKAYZNORVKIKHM-ZGTDKVADSA-N |
| Parent Compound | CHEMBL5095945 |
| Active Moiety | CHEMBL5095945 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.25
ALogP
8
HBA
4
HBD
126.2
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 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma vivax CHEMBL5209658 | EC50 | 9.17 | 9.17 | 0.7 | 1 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| L6 CHEMBL614793 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.5 | 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 | = | 0.68 | nM | 9.17 | Antitrypanosomal activity against bloodstream Trypanosoma vivax STIB 719/ ILRAD ... | 35303411 |
| Trypanosoma congolense | EC50 | = | 1.3 | nM | 8.89 | Antitrypanosomal activity against bloodstream Trypanosoma congolense IL3000 asse... | 35303411 |
| L6 | EC50 | = | 15000.0 | nM | 4.82 | 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