Compound Detail
CHEMBL3546405
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COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3546405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXKIZPGJCKVQGU-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.33
ALogP
6
HBA
1
HBD
102.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.4 | 6.35 | 400.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.36 | 6.2067 | 440.0 | 3 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.28 | 4.28 | 52200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 400.0 | nM | 6.4 | AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) | - |
| Trypanosoma brucei brucei | IC50 | = | 440.0 | nM | 6.36 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Trypanosoma brucei | IC50 | = | 500.0 | nM | 6.3 | AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) | - |
| Trypanosoma brucei brucei | IC50 | = | 500.0 | nM | 6.3 | Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... | 30647879 |
| Trypanosoma brucei brucei | IC50 | = | 1100.0 | nM | 5.96 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Trypanosoma cruzi | IC50 | = | 2700.0 | nM | 5.57 | AntiTrypanosoma cruzi activity IC50 (uM) | - |
| Leishmania infantum | IC50 | = | 52200.0 | nM | 4.28 | AntiLeishmania activity L. infantum (macrophages) IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 4 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma brucei | 2 |
| 30647879 | 10.1039/C8MD00319J | HeLa | 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 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine