Compound Detail
CHEMBL3637922
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CS(=O)(=O)c1ccc(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3637922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGLPUJREKSHIQW-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.43
ALogP
8
HBA
0
HBD
119.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma mansoni CHEMBL612893 | IC50 | 6.54 | 5.836 | 290.0 | 5 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.46 | 5.21 | 3490.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma mansoni | IC50 | = | 290.0 | nM | 6.54 | AntiSchistosoma mansoni activity Larva IC50 (uM) | - |
| Schistosoma mansoni | IC50 | = | 400.0 | nM | 6.4 | Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... | 33479649 |
| Schistosoma mansoni | IC50 | = | 3220.0 | nM | 5.49 | AntiSchistosoma mansoni activity Juveniles IC50 (uM) | - |
| Trypanosoma brucei brucei | IC50 | = | 3490.0 | nM | 5.46 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Schistosoma mansoni | IC50 | = | 3700.0 | nM | 5.43 | Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... | 33479649 |
| Schistosoma mansoni | IC50 | = | 4800.0 | nM | 5.32 | AntiSchistosoma mansoni activity Adults IC50 (uM) | - |
| Trypanosoma brucei brucei | IC50 | = | 11000.0 | nM | 4.96 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Schistosoma mansoni | 4 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 3 |
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 3 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma haematobium | 1 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| 30647879 | 10.1039/C8MD00319J | Unchecked | 1 |
| 30647879 | 10.1039/C8MD00319J | HeLa | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine