Detailed information for compound 1132300
Basic information
Technical information
- Name: Unnamed compound
- MW: 371.476 | Formula: C18H17N3O2S2
-
H donors: 1
H acceptors: 1
LogP: 4.17
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)CSc1nc(SCc2ccccc2)nc(=O)[nH]1
- InChi: 1S/C18H17N3O2S2/c1-23-15-9-7-14(8-10-15)12-25-18-20-16(22)19-17(21-18)24-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,21,22)
- InChiKey: PQSVPQAETLKNBZ-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 |
|---|---|---|---|---|
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.9932 | 0.9932 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0016 | 0.0002 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
| Brugia malayi | isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
| Echinococcus multilocularis | geminin | 0.0167 | 1 | 1 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
| Leishmania major | cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like | 0.0055 | 0.259 | 1 |
| Trypanosoma brucei | cysteine peptidase C (CPC) | 0.0055 | 0.259 | 1 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.2218 | 0.2233 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.259 | 0.5 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0166 | 0.9932 | 0.9932 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.9932 | 0.9932 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.259 | 0.5 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.9932 | 0.9932 |
| Schistosoma mansoni | hypothetical protein | 0.0034 | 0.1191 | 0.1191 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0049 | 0.2218 | 0.2233 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.9932 | 0.9932 |
| Loa Loa (eye worm) | cathepsin B | 0.0055 | 0.259 | 0.2608 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0055 | 0.259 | 0.2606 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.9932 | 0.9932 |
| Schistosoma mansoni | hypothetical protein | 0.0167 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0167 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0049 | 0.2218 | 0.2233 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0016 | 0.0002 | 0.5 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.259 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 0.9932 | 1 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 0.9932 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.9932 | 0.9932 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0034 | 0.1191 | 0.1199 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
| Loa Loa (eye worm) | hypothetical protein | 0.0034 | 0.1191 | 0.1199 |
| Brugia malayi | cathepsin B-like cysteine proteinase | 0.0166 | 0.9932 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.0055 | 0.259 | 0.5 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0016 | 0.0002 | 0.0002 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0055 | 0.259 | 0.259 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0016 | 0.0002 | 0.5 |
| Toxoplasma gondii | cathepsin B | 0.0055 | 0.259 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.9932 | 0.9932 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0049 | 0.2218 | 0.2233 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0016 | 0.0002 | 0.0002 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| FC (binding) | = 0.2 | 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) | > 1000 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) | = 10.3 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) | = 11.1 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: CHEMBL1836462
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.