Detailed information for compound 1143928
Basic information
Technical information
- Name: Unnamed compound
- MW: 386.448 | Formula: C17H14N4O3S2
-
H donors: 1
H acceptors: 3
LogP: 4.03
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: [O-][N+](=O)c1cccc(c1)CSc1nc(SCc2ccccc2)nc(=O)[nH]1
- InChi: 1S/C17H14N4O3S2/c22-15-18-16(25-10-12-5-2-1-3-6-12)20-17(19-15)26-11-13-7-4-8-14(9-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
- InChiKey: BNMUSVSWXJTYKH-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cathepsin B | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | dipeptidyl aminopeptidase 1 | cathepsin B | 339 aa | 368 aa | 26.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | conserved hypothetical protein | 0.0085 | 0.2827 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0022 | 0.0126 | 0.5 |
| Brugia malayi | cathepsin B-like cysteine proteinase | 0.0166 | 0.6275 | 0.6228 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0085 | 0.2827 | 1 |
| Brugia malayi | PAS domain containing protein | 0.0057 | 0.1607 | 0.15 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 0.6275 | 0.6275 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0034 | 0.0662 | 0.0662 |
| Echinococcus granulosus | ubiquitin specific protease 41 | 0.0085 | 0.2827 | 0.4393 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0022 | 0.0126 | 0.5 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0034 | 0.0662 | 0.6283 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0055 | 0.153 | 0.2283 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0034 | 0.0662 | 0.0662 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.0055 | 0.153 | 0.5198 |
| Echinococcus granulosus | single minded 2 | 0.0042 | 0.0979 | 0.1388 |
| Onchocerca volvulus | 0.0042 | 0.0979 | 0.5 | |
| Leishmania major | ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative | 0.0085 | 0.2827 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.153 | 0.5198 |
| Entamoeba histolytica | ubiquitin carboxyl-terminal hydrolase domain containing protein | 0.0085 | 0.2827 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.6275 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0034 | 0.0662 | 0.0872 |
| Echinococcus granulosus | Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 | 0.0085 | 0.2827 | 0.4393 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.6275 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.153 | 0.5198 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0022 | 0.0126 | 0.5 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0022 | 0.0126 | 0.0126 |
| Brugia malayi | bHLH-PAS transcription factor | 0.0042 | 0.0979 | 0.0864 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.6275 | 1 |
| Loa Loa (eye worm) | cathepsin B | 0.0055 | 0.153 | 0.153 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0055 | 0.153 | 0.2283 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0022 | 0.0126 | 0.5 |
| Brugia malayi | Ubiquitin carboxyl-terminal hydrolase family protein | 0.0085 | 0.2827 | 0.2736 |
| Mycobacterium ulcerans | putative regulatory protein | 0.0042 | 0.0979 | 1 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0085 | 0.2827 | 1 |
| Schistosoma mansoni | ubiquitin-specific peptidase 2 (C19 family) | 0.0085 | 0.2827 | 0.4393 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.6275 | 1 |
| Schistosoma mansoni | ubiquitin-specific peptidase 8 (C19 family) | 0.0085 | 0.2827 | 0.4393 |
| Leishmania major | cytochrome p450-like protein | 0.0034 | 0.0662 | 0.1985 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0085 | 0.2827 | 0.4393 |
| Schistosoma mansoni | aryl hydrocarbon receptor | 0.0057 | 0.1607 | 0.2408 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0166 | 0.6275 | 1 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0034 | 0.0662 | 0.1985 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.2827 | 0.2827 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.153 | 0.5198 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0034 | 0.0662 | 0.0662 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0085 | 0.2827 | 0.4393 |
| Leishmania major | cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like | 0.0055 | 0.153 | 0.5198 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0022 | 0.0126 | 0.5 |
| Echinococcus multilocularis | transfer RNA-Lys | 0.0042 | 0.0979 | 0.1388 |
| Echinococcus multilocularis | ubiquitin specific protease 41 | 0.0085 | 0.2827 | 0.4393 |
| Trypanosoma brucei | cysteine peptidase C (CPC) | 0.0055 | 0.153 | 0.5198 |
| Brugia malayi | hypoxia-induced factor 1 | 0.0175 | 0.6665 | 0.6622 |
| Loa Loa (eye worm) | hypothetical protein | 0.019 | 0.7292 | 0.7292 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 0.6275 | 1 |
| Loa Loa (eye worm) | hypoxia-induced factor 1 | 0.0175 | 0.6665 | 0.6665 |
| Echinococcus multilocularis | ubiquitin carboxyl terminal hydrolase 8 | 0.0085 | 0.2827 | 0.4393 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.6275 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0034 | 0.0662 | 0.0543 |
| Giardia lamblia | Ubiquitin carboxyl-terminal hydrolase 4 | 0.0085 | 0.2827 | 1 |
| Toxoplasma gondii | cathepsin B | 0.0055 | 0.153 | 1 |
| Schistosoma mansoni | single-minded | 0.0057 | 0.1607 | 0.2408 |
| Trypanosoma brucei | ubiquitin carboxyl-terminal hydrolase, putative | 0.0085 | 0.2827 | 1 |
| Echinococcus multilocularis | Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 | 0.0085 | 0.2827 | 0.4393 |
| Brugia malayi | Cytochrome P450 family protein | 0.0034 | 0.0662 | 0.0543 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.6275 | 1 |
| Brugia malayi | hypothetical protein | 0.019 | 0.7292 | 0.7258 |
| Echinococcus granulosus | ubiquitin carboxyl terminal hydrolase 8 | 0.0085 | 0.2827 | 0.4393 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.6275 | 1 |
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.0253 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0034 | 0.0662 | 0.0872 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| FC (binding) | = 0.15 | Inhibition of human recombinant cathepsin B assessed as factor by which the product formation changes when the inhibitor binds to the enzyme-substrate complex using Z-Arg-Arg-AMC as substrate by fluorescence microplate assay | ChEMBL. | 21849222 |
| IC50 (binding) | = 488.3 uM | Inhibition of human DNA topoisomerase IIalpha using plasmid pNO1 as a substrate after 30 mins | ChEMBL. | 26183545 |
| Inhibition (binding) | = 3.92 % | Inhibition of human liver cathepsin H expressed in Escherichia coli assessed as formation of fluorescent degradation product AMC using Arg-AMC as substrate at 50 uM by fluorescence microplate assay | ChEMBL. | 21849222 |
| Inhibition (binding) | = 81.17 % | Inhibition of human recombinant cathepsin L expressed in Escherichia coli assessed as formation of fluorescent degradation product AMC using Z-Phe-Arg-AMC as substrate at 50 uM by fluorescence microplate assay | ChEMBL. | 21849222 |
| Ki (binding) | = 3.3 uM | Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method | ChEMBL. | 21849222 |
| Ki (binding) | = 11.3 uM | Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method | ChEMBL. | 21849222 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL1836467
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.