Detailed information for compound 1785230

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.498 | Formula: C22H21N5O4S
  • H donors: 2 H acceptors: 1 LogP: 3.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1[nH]c(=S)nc(c1C#N)N/N=C/c1ccccc1OC
  • InChi: 1S/C22H21N5O4S/c1-28-16-8-6-5-7-13(16)12-24-27-21-15(11-23)19(25-22(32)26-21)14-9-17(29-2)20(31-4)18(10-14)30-3/h5-10,12H,1-4H3,(H2,25,26,27,32)/b24-12+
  • InChiKey: BATTWIYWAPEDFQ-WYMPLXKRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi prolyl oligopeptidase family protein 0.0177 0.1968 0.1968
Brugia malayi Fli-1 protein 0.0213 0.2432 0.2432
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0025 0.0004 0.008
Echinococcus granulosus baculoviral IAP repeat containing protein 0.019 0.2135 0.6014
Toxoplasma gondii subtilisin SUB10 0.0025 0.0004 0.008
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0025 0.0004 0.008
Trypanosoma brucei subtilisin peptidase 0.0025 0.0004 0.008
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.007 0.0066
Loa Loa (eye worm) hypothetical protein 0.019 0.2135 0.2135
Echinococcus granulosus caspase 2 0.0062 0.0489 0.1369
Schistosoma mansoni hypothetical protein 0.0062 0.0489 0.0485
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0025 0.0004 0.0004
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.007 0.059 0.059
Plasmodium falciparum subtilisin-like protease 2 0.0025 0.0004 1
Toxoplasma gondii subtilisin SUB1 0.0025 0.0004 0.008
Brugia malayi Pre-SET motif family protein 0.003 0.007 0.007
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.006 0.0453 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0062 0.0489 0.1369
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.006 0.0453 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.019 0.2135 0.2135
Toxoplasma gondii subtilisin SUB4 0.0025 0.0004 0.008
Onchocerca volvulus 0.019 0.2135 0.7787
Loa Loa (eye worm) hypothetical protein 0.0025 0.0004 0.0004
Onchocerca volvulus 0.0237 0.274 1
Brugia malayi proprotein convertase 2 0.0025 0.0004 0.0004
Echinococcus granulosus Dipeptidyl peptidase 9 0.006 0.0453 0.1267
Echinococcus granulosus apoptotic protease activating factor 1 0.0062 0.0489 0.1369
Plasmodium vivax subtilisin-like serine protease, putative 0.0025 0.0004 0.0515
Toxoplasma gondii subtilisin SUB11 0.0025 0.0004 0.008
Loa Loa (eye worm) hypothetical protein 0.019 0.2135 0.2135
Schistosoma mansoni ets-related 0.0213 0.2432 0.243
Echinococcus granulosus inhibitor of apoptosis protein 0.019 0.2135 0.6014
Toxoplasma gondii subtilisin SUB5 0.0025 0.0004 0.008
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0177 0.1968 0.718
Trichomonas vaginalis set domain proteins, putative 0.0237 0.274 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.006 0.0453 1
Loa Loa (eye worm) subtilase 0.0801 1 1
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.03 0.3547 1
Brugia malayi hypothetical protein 0.0046 0.0272 0.0272
Plasmodium vivax SET domain protein, putative 0.003 0.007 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.007 0.1547
Brugia malayi prolyl oligopeptidase family protein 0.006 0.0453 0.0453
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0177 0.1968 0.5545
Loa Loa (eye worm) proprotein convertase 2 0.0025 0.0004 0.0004
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.03 0.3547 1
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0025 0.0004 0.008
Echinococcus multilocularis GA binding protein alpha chain 0.007 0.059 0.1655
Onchocerca volvulus Deterin homolog 0.019 0.2135 0.7787
Loa Loa (eye worm) hypothetical protein 0.0062 0.0489 0.0489
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0056 0.0148
Toxoplasma gondii subtilisin SUB9 0.0025 0.0004 0.008
Leishmania major subtilisin-like serine peptidase 0.0025 0.0004 0.008
Brugia malayi Ets-domain containing protein 0.007 0.059 0.059
Mycobacterium ulcerans short chain dehydrogenase 0.027 0.3165 1
Brugia malayi Cell death protein 3 precursor 0.0062 0.0489 0.0489
Plasmodium falciparum subtilisin-like protease 3 0.0025 0.0004 1
Toxoplasma gondii subtilisin SUB2 0.0025 0.0004 0.008
Schistosoma mansoni gabp alpha 0.007 0.059 0.0587
Loa Loa (eye worm) hypothetical protein 0.0046 0.0272 0.0272
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.007 0.0066
Schistosoma mansoni caspase-7 (C14 family) 0.0062 0.0489 0.0485
Plasmodium vivax subtilisin-like protease 1 0.0025 0.0004 0.0515
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.006 0.0453 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0025 0.0004 0.0004
Loa Loa (eye worm) prolyl oligopeptidase 0.0177 0.1968 0.1968
Brugia malayi endoprotease bli-4 precursor 0.0025 0.0004 0.0004
Toxoplasma gondii subtilisin SUB12 0.0025 0.0004 0.008
Brugia malayi neuroendocrine convertase 1 precursor 0.0025 0.0004 0.0004
Plasmodium falciparum subtilisin-like protease 1 0.0025 0.0004 1
Mycobacterium leprae Possible secreted protease 0.0025 0.0004 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.2369 0.2369
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.006 0.0453 1
Echinococcus granulosus GA binding protein alpha chain 0.007 0.059 0.1655
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0025 0.0004 0.0004
Toxoplasma gondii subtilisin SUB8 0.0025 0.0004 0.008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.007 0.0066
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0177 0.1968 0.5545
Plasmodium vivax subtilisin-like protease 2, putative 0.0025 0.0004 0.0515
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.019 0.2135 0.6014
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.019 0.2135 0.2132
Toxoplasma gondii subtilisin SUB7 0.0025 0.0004 0.008
Brugia malayi Pre-SET motif family protein 0.0209 0.2369 0.2369
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.007 0.0188
Loa Loa (eye worm) hypothetical protein 0.006 0.0459 0.0459
Loa Loa (eye worm) hypothetical protein 0.003 0.007 0.007
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.006 0.0453 1
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0025 0.0004 0.5
Onchocerca volvulus 0.0062 0.0489 0.1773
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0025 0.0004 0.5
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0025 0.0004 0.008
Mycobacterium tuberculosis Probable oxidoreductase 0.027 0.3165 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.006 0.0453 0.1267
Brugia malayi Ets-domain containing protein 0.007 0.059 0.059
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0801 1 1
Loa Loa (eye worm) endoprotease bli-4 0.0025 0.0004 0.0004
Onchocerca volvulus Cell death protein 3 homolog 0.0062 0.0489 0.1773
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.006 0.0453 0.0449
Trypanosoma cruzi subtilisin peptidase 0.0025 0.0004 0.008
Onchocerca volvulus 0.003 0.007 0.0243
Schistosoma mansoni hypothetical protein 0.019 0.2135 0.2132
Echinococcus multilocularis caspase 2 0.0062 0.0489 0.1369
Schistosoma mansoni inhibitor of apoptosis protein 0.019 0.2135 0.2132
Brugia malayi celfurPC protein 0.0025 0.0004 0.0004
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0177 0.1968 0.1965
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.007 0.0188
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.019 0.2135 0.2135
Loa Loa (eye worm) fli-1 protein 0.0213 0.2432 0.2432
Loa Loa (eye worm) hypothetical protein 0.0062 0.0489 0.0489
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.007 0.0188
Toxoplasma gondii subtilisin SUB6 0.0025 0.0004 0.008
Brugia malayi hypothetical protein 0.0062 0.0489 0.0489
Echinococcus multilocularis inhibitor of apoptosis protein 0.019 0.2135 0.6014

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 15 mm Antifungal activity against Candida albicans ATCC 26555 at 10 mg/disc after 48 hrs by disc-diffusion method ChEMBL. 24095752

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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