Compound Detail
CHEMBL472881
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Basic Information
| ChEMBL ID | CHEMBL472881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSMBMYSEWPXVEN-UHFFFAOYSA-N |
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
338.8
MW (Da)
4.18
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.7 | 6.5933 | 20.0 | 3 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.39 | 5.39 | 4060.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.93 | 4.88 | 11780.0 | 2 |
| L6 CHEMBL614793 | IC50 | 4.2 | 4.2 | 62500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 20.0 | nM | 7.7 | AntiLeishmania activity L. donovani (axenic) IC50 (uM) | - |
| Leishmania donovani | IC50 | = | 320.0 | nM | 6.5 | Antileishmanial activity against Leishmania donovani | 19091562 |
| Trypanosoma cruzi | IC50 | = | 880.0 | nM | 6.06 | AntiTrypanosoma cruzi activity IC50 (uM) | - |
| Leishmania donovani | IC50 | = | 2600.0 | nM | 5.58 | AntiLeishmania activity L. donovani (macrophages) IC50 (uM) | - |
| Plasmodium falciparum | IC50 | = | 3500.0 | nM | 5.46 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 19091562 |
| Leishmania infantum | IC50 | = | 4060.0 | nM | 5.39 | AntiLeishmania activity L. infantum (macrophages) IC50 (uM) | - |
| Trypanosoma brucei | IC50 | = | 11780.0 | nM | 4.93 | AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) | - |
| Trypanosoma brucei | IC50 | = | 14890.0 | nM | 4.83 | AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) | - |
| L6 | IC50 | = | 62500.0 | nM | 4.2 | Cytotoxicity against rat L6 cells | 19091562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Trypanosoma brucei | 2 |
| - | 10.6019/CHEMBL3832761 | Leishmania donovani | 2 |
| - | 10.6019/CHEMBL3832761 | Leishmania | 1 |
| - | 10.6019/CHEMBL4513149 | HEK293 | 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/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| 19091562 | 10.1016/j.bmcl.2008.11.098 | L6 | 1 |
| - | 10.6019/CHEMBL3832761 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| - | 10.6019/CHEMBL3832761 | L6 | 1 |
| 19091562 | 10.1016/j.bmcl.2008.11.098 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine