Compound Detail
CHEMBL2313136
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Basic Information
| ChEMBL ID | CHEMBL2313136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAPJNIWWXJDUAC-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
383.7
MW (Da)
5.34
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma mansoni CHEMBL612893 | IC50 | 6.7 | 6.19 | 200.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Transmembrane protease serine 4 CHEMBL2331048 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma mansoni | IC50 | = | 200.0 | nM | 6.7 | Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... | 33479649 |
| Trypanosoma brucei brucei | IC50 | = | 660.0 | nM | 6.18 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Schistosoma mansoni | IC50 | = | 2100.0 | nM | 5.68 | Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... | 33479649 |
| ADMET | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... | 23211970 |
| Unchecked | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of recombinant Schistosoma mansoni ALDH312 expressed in baculovirus S... | 36948075 |
| Transmembrane protease serine 4 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused ... | 23414802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Mycobacterium tuberculosis | 17 |
| 36948075 | 10.1016/j.ejmech.2023.115179 | Unchecked | 3 |
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 3 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 2 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| 36948075 | 10.1016/j.ejmech.2023.115179 | Aldehyde dehydrogenase, mitochondrial | 1 |
| - | 10.6019/CHEMBL4513149 | Erythrocyte | 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 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | ADMET | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| 30647879 | 10.1039/C8MD00319J | HeLa | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| 23414802 | 10.1016/j.bmcl.2013.01.055 | Transmembrane protease serine 4 | 1 |
Data from ChEMBL 36 via Core Engine