Detailed information for compound 1139885
Basic information
Technical information
- Name: Unnamed compound
- MW: 375.896 | Formula: C17H14ClN3OS2
-
H donors: 1
H acceptors: 1
LogP: 4.83
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cccc(c1)CSc1nc(SCc2ccccc2)nc(=O)[nH]1
- InChi: 1S/C17H14ClN3OS2/c18-14-8-4-7-13(9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20,21,22)
- InChiKey: JKHYSSUZYRXJOO-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 |
|---|---|---|---|---|
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0047 | 0.1845 | 0.1845 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 1 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 1 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 1 | 1 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0166 | 1 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 1 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0063 | 0.2908 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0047 | 0.1845 | 0.1845 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0063 | 0.2908 | 0.2908 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.0034 | 0.0947 | 0.5 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0047 | 0.1845 | 0.1845 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0047 | 0.1845 | 0.1845 |
| Trypanosoma brucei | cysteine peptidase C (CPC) | 0.0055 | 0.2363 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0038 | 0.1221 | 0.1221 |
| Brugia malayi | Cytochrome P450 family protein | 0.005 | 0.2061 | 0.2061 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.0055 | 0.2363 | 1 |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | 0.0057 | 0.2517 | 0.2517 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0038 | 0.1221 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0063 | 0.2908 | 1 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0055 | 0.2363 | 0.1301 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Schistosoma mansoni | lipoxygenase | 0.0057 | 0.2517 | 0.2517 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.2363 | 0.5 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0063 | 0.2908 | 1 |
| Toxoplasma gondii | cathepsin B | 0.0055 | 0.2363 | 0.6772 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 1 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.2363 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0063 | 0.2908 | 0.2908 |
| Plasmodium falciparum | LCCL domain-containing protein | 0.002 | 0 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0047 | 0.1845 | 0.1845 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0055 | 0.2363 | 0.2363 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.005 | 0.2061 | 0.2061 |
| Onchocerca volvulus | 0.002 | 0 | 0.5 | |
| Leishmania major | cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like | 0.0055 | 0.2363 | 0.6772 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0047 | 0.1845 | 0.1845 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0047 | 0.1845 | 0.1845 |
| Onchocerca volvulus | 0.002 | 0 | 0.5 | |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0038 | 0.1221 | 0.1221 |
| Loa Loa (eye worm) | cathepsin B | 0.0055 | 0.2363 | 0.2363 |
| Plasmodium vivax | multidomain scavenger receptor, putative | 0.002 | 0 | 0.5 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0063 | 0.2908 | 0.2908 |
| Schistosoma mansoni | inositol monophosphatase | 0.0038 | 0.1221 | 0.1221 |
| Loa Loa (eye worm) | inositol-1 | 0.0038 | 0.1221 | 0.1221 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0047 | 0.1845 | 0.1845 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0047 | 0.1845 | 0.1845 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0063 | 0.2908 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.2363 | 0.5 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0038 | 0.1221 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0063 | 0.2908 | 0.2908 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0038 | 0.1221 | 0.1221 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0063 | 0.2908 | 1 |
| Brugia malayi | Inositol-1 | 0.0038 | 0.1221 | 0.1221 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0063 | 0.2908 | 1 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.0057 | 0.2517 | 0.2517 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 0 % | Inhibition of human DNA topoisomerase IIalpha assessed as decatenation of kDNA at 500 uM after 90 mins by ethidium bromide staining | ChEMBL. | 26183545 |
| Activity (binding) | = 0 % | Inhibition of human DNA topoisomerase IIalpha assessed as decatenation of kDNA at 125 uM after 90 mins by ethidium bromide staining | ChEMBL. | 26183545 |
| Activity (binding) | = 1.2 % | Inhibition of human DNA topoisomerase IIalpha assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by measuring linear DNA level at 31.5 uM after 60 mins by agarose gel electrophoresis | ChEMBL. | 26183545 |
| Activity (binding) | = 2.5 % | Inhibition of human DNA topoisomerase IIalpha assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by measuring linear DNA level at 500 uM after 60 mins by agarose gel electrophoresis | ChEMBL. | 26183545 |
| Activity (binding) | = 3.5 % | Inhibition of human DNA topoisomerase IIalpha assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by measuring linear DNA level at 125 uM after 60 mins by agarose gel electrophoresis | ChEMBL. | 26183545 |
| Activity (binding) | = 4.4 % | Inhibition of human DNA topoisomerase IIalpha assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by measuring linear DNA level at 3.9 uM after 60 mins by agarose gel electrophoresis | ChEMBL. | 26183545 |
| Activity (binding) | = 5.3 % | Inhibition of human DNA topoisomerase IIalpha assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by measuring linear DNA level at 500 uM after 60 mins by agarose gel electrophoresis in presence of 50 uM of etoposide | ChEMBL. | 26183545 |
| Activity (binding) | = 6.05 % | Inhibition of human DNA topoisomerase IIalpha assessed as decatenation of kDNA at 62.5 uM after 90 mins by ethidium bromide staining | ChEMBL. | 26183545 |
| Activity (binding) | = 9.2 % | Inhibition of human DNA topoisomerase IIalpha assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by measuring linear DNA level at 125 uM after 60 mins by agarose gel electrophoresis in presence of 50 uM of etoposide | ChEMBL. | 26183545 |
| Activity (binding) | = 18.2 % | Inhibition of human DNA topoisomerase IIalpha assessed as decatenation of kDNA at 15.625 uM after 90 mins by ethidium bromide staining | ChEMBL. | 26183545 |
| Activity (binding) | = 33.5 % | Inhibition of human DNA topoisomerase IIalpha assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by measuring linear DNA level at 31.5 uM after 60 mins by agarose gel electrophoresis in presence of 50 uM of etoposide | ChEMBL. | 26183545 |
| Activity (binding) | = 33.9 % | Inhibition of human DNA topoisomerase IIalpha assessed as decatenation of kDNA at 31.5 uM after 90 mins by ethidium bromide staining | ChEMBL. | 26183545 |
| Activity (binding) | = 34.3 % | Inhibition of human DNA topoisomerase IIalpha assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by measuring linear DNA level at 3.9 uM after 60 mins by agarose gel electrophoresis in presence of 50 uM of etoposide | ChEMBL. | 26183545 |
| Activity (binding) | = 87.34 % | Inhibition of human DNA topoisomerase IIalpha assessed as decatenation of kDNA at 3.9 uM after 90 mins by ethidium bromide staining | ChEMBL. | 26183545 |
| FC (binding) | = 0.28 | 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) | = 54.6 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) | = 4.5 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) | = 5.4 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: CHEMBL1836470
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.