Compound Detail
CHEMBL5418036
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Nc1nc(SCCc2ccccc2)nc(OCCc2ccccc2)c1N(CCc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL5418036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWAKNJPHVUJCRB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
655.8
MW (Da)
6.36
ALogP
9
HBA
1
HBD
141.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 755.2 | ng.hr.mL-1 | Mus musculus |
| CL | 22.1 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 52.15 | nM | Mus musculus |
| Cmax | 51.4 | nM | Mus musculus |
| T1/2 | 12.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | EC50 | = | 6.0 | nM | 8.22 | Antiparasitic activity against Leishmania infantum amastigotes infected in human... | 37921561 |
| Trypanosoma brucei | EC50 | = | 3000.0 | nM | 5.52 | Antiparasitic activity against Trypanosoma brucei bloodstream form assessed as r... | 37921561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37921561 | 10.1021/acs.jmedchem.3c01322 | ADMET | 6 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Leishmania infantum | 2 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Trypanosoma brucei | 1 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Trypanosoma cruzi | 1 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | 786-0 | 1 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Cytochrome P450 1A2 | 1 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Cytochrome P450 2C9 | 1 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Cytochrome P450 2C19 | 1 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Cytochrome P450 2D6 | 1 |
| 37921561 | 10.1021/acs.jmedchem.3c01322 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine