Detailed information for compound 1143229
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=c1nc(SCc2ccccc2)nc([nH]1)SCc1ccccc1[N+](=O)[O-]
- InChi: 1S/C17H14N4O3S2/c22-15-18-16(25-10-12-6-2-1-3-7-12)20-17(19-15)26-11-13-8-4-5-9-14(13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
- InChiKey: VUCFBSJQULOLMA-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 |
|---|---|---|---|---|
| Toxoplasma gondii | cathepsin B | 0.0055 | 0.1041 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.0055 | 0.1041 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0098 | 0.3332 | 0.4813 |
| Mycobacterium ulcerans | hypothetical protein | 0.0035 | 0 | 0.5 |
| Echinococcus granulosus | geminin | 0.0165 | 0.6878 | 0.9934 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.1041 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0098 | 0.3332 | 0.4813 |
| Brugia malayi | cathepsin B-like cysteine proteinase | 0.0166 | 0.6923 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0067 | 0.1691 | 0.2442 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.6923 | 1 |
| Leishmania major | cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like | 0.0055 | 0.1041 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0165 | 0.6878 | 0.9934 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.6923 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.6923 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.0547 | 0.079 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 0.6923 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.6923 | 1 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0166 | 0.6923 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.6923 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0098 | 0.3332 | 0.4813 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0045 | 0.0547 | 0.079 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0045 | 0.0547 | 0.079 |
| Onchocerca volvulus | 0.0035 | 0 | 0.5 | |
| Loa Loa (eye worm) | cathepsin B | 0.0055 | 0.1041 | 0.1504 |
| Schistosoma mansoni | hypothetical protein | 0.0165 | 0.6878 | 0.9934 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0045 | 0.0547 | 0.079 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0035 | 0 | 0.5 |
| Brugia malayi | MH2 domain containing protein | 0.0118 | 0.4415 | 0.6377 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0045 | 0.0547 | 0.079 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0118 | 0.4415 | 0.6377 |
| Mycobacterium ulcerans | fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE | 0.0035 | 0 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.0547 | 0.079 |
| Mycobacterium ulcerans | lipase LipD | 0.0035 | 0 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 0.6923 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0067 | 0.1691 | 0.2442 |
| Onchocerca volvulus | 0.0035 | 0 | 0.5 | |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0098 | 0.3332 | 0.4813 |
| Mycobacterium ulcerans | beta-lactamase | 0.0035 | 0 | 0.5 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0118 | 0.4415 | 0.6377 |
| Loa Loa (eye worm) | hypothetical protein | 0.0067 | 0.1691 | 0.2442 |
| Mycobacterium ulcerans | esterase/lipase LipP | 0.0035 | 0 | 0.5 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.6923 | 1 |
| Trypanosoma brucei | cysteine peptidase C (CPC) | 0.0055 | 0.1041 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0055 | 0.1041 | 0.1504 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.1041 | 0.5 |
| Mycobacterium leprae | Probable lipase LipE | 0.0035 | 0 | 0.5 |
| Echinococcus multilocularis | geminin | 0.0165 | 0.6878 | 0.9934 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0055 | 0.1041 | 0.1504 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0045 | 0.0547 | 0.079 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.6923 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0045 | 0.0547 | 0.079 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.1041 | 0.5 |
| Onchocerca volvulus | 0.0035 | 0 | 0.5 | |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.0547 | 0.079 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0035 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| FC (binding) | = 0.24 | 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) | = 376.7 uM | Inhibition of human DNA topoisomerase IIalpha using plasmid pNO1 as a substrate after 30 mins | ChEMBL. | 26183545 |
| Inhibition (binding) | 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) | 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) | = 6 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) | = 11.9 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: CHEMBL1836466
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.