Compound Detail
CHEMBL565436
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Basic Information
| ChEMBL ID | CHEMBL565436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFIBVDBTCDTBRH-IDUWFGFVSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
330.6
MW (Da)
4.68
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.64 | 5.64 | 2280.0 | 2 |
| Schistosoma mansoni CHEMBL612893 | IC50 | 5.54 | 5.1667 | 2900.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 2280.0 | nM | 5.64 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Trypanosoma brucei brucei | IC50 | = | 2300.0 | nM | 5.64 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Schistosoma mansoni | IC50 | = | 2900.0 | nM | 5.54 | Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... | 33479649 |
| Schistosoma mansoni | IC50 | = | 4900.0 | nM | 5.31 | Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... | 33479649 |
| Unchecked | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of recombinant Schistosoma mansoni ALDH312 expressed in baculovirus S... | 36948075 |
| HeLa | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 30647879 |
| Schistosoma mansoni | IC50 | = | 22400.0 | nM | 4.65 | Antischistosomal activity against Schistosoma mansoni infected in NMRI mouse ass... | 33479649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Mycobacterium tuberculosis | 17 |
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 3 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 3 |
| 36948075 | 10.1016/j.ejmech.2023.115179 | Unchecked | 2 |
| 32447196 | 10.1016/j.ejmech.2020.112390 | Mycobacterium tuberculosis | 2 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| 36948075 | 10.1016/j.ejmech.2023.115179 | Aldehyde dehydrogenase, mitochondrial | 1 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma haematobium | 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 | 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