Detailed information for compound 1255861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.454 | Formula: C16H16N4O2S2
  • H donors: 0 H acceptors: 3 LogP: 2.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(S)nnc1c1csc(n1)c1ccc(c(c1)OC)OC
  • InChi: 1S/C16H16N4O2S2/c1-4-7-20-14(18-19-16(20)23)11-9-24-15(17-11)10-5-6-12(21-2)13(8-10)22-3/h4-6,8-9H,1,7H2,2-3H3,(H,19,23)
  • InChiKey: IUEULVSCJUDJBL-UHFFFAOYSA-N  


Substructure search Similarity search

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 euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0704 0.3601 0.3571
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0047 0.0045
Onchocerca volvulus 0.0043 0.0047 0.033
Echinococcus granulosus peregrin 0.0035 0.0003 0.0003
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0047 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1892 1 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.0796 0.0793
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0007 0.0005
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0047 0.0045
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.1892 1 1
Leishmania major 0.1892 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0032
Toxoplasma gondii ABC1 family protein 0.0043 0.0047 0.0045
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0045
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0077 0.0077
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0035 0.0032
Loa Loa (eye worm) hypothetical protein 0.0036 0.0007 0.0005
Giardia lamblia PHD finger protein 15 0.0035 0.0003 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0047 0.0045
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0047 0.0045
Echinococcus granulosus fructose 16 bisphosphatase 1 0.1892 1 1
Brugia malayi beta-lactamase family protein 0.0043 0.0047 0.0045
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0042 0.004
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.1196 0.1155
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0077 0.0074
Mycobacterium leprae Probable lipase LipE 0.0043 0.0047 0.5
Onchocerca volvulus 0.0182 0.0796 0.5871
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0137 0.0135
Schistosoma mansoni fructose-16-bisphosphatase-related 0.1892 1 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1353 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0045
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1892 1 1
Onchocerca volvulus 0.0036 0.0007 0.0034
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0204 0.0202
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0704 0.3601 0.3571
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0045
Brugia malayi Pre-SET motif family protein 0.0251 0.1166 0.1164
Schistosoma mansoni hypothetical protein 0.0041 0.0035 0.0032
Plasmodium falciparum phd finger protein, putative 0.0035 0.0003 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0007 0.1018
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0704 0.3601 0.36
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0007 0.0005
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0042 0.004
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0045
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.1196 0.1155
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0045
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0137 0.0135
Onchocerca volvulus 0.0043 0.0047 0.033
Onchocerca volvulus 0.0043 0.0047 0.033
Trypanosoma brucei fructose-1,6-bisphosphatase 0.1892 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0434 0.0434
Mycobacterium ulcerans beta-lactamase 0.0043 0.0047 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0047 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0007 0.0005
Loa Loa (eye worm) hypothetical protein 0.006 0.0137 0.0135
Leishmania major hypothetical protein, conserved 0.0257 0.1196 0.1155
Toxoplasma gondii fructose-bisphospatase I 0.0704 0.3601 0.36
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0704 0.3601 0.3571
Mycobacterium ulcerans lipase LipD 0.0043 0.0047 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0047 0.0045
Brugia malayi hypothetical protein 0.0182 0.0796 0.0793
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0007 0.0005
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1309 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0007 0.0005
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0007 0.0007
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0007 0.0005
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0045
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0306 0.0304
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0042 0.0042
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1166 0.1164
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0003 0.0003
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0434 0.0431
Brugia malayi jmjC domain containing protein 0.0115 0.0434 0.0431
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0047 0.0045
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0047 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0047 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0047 0.0045
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.1196 0.1155
Loa Loa (eye worm) hypothetical protein 0.006 0.0138 0.0135
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.1892 1 1
Brugia malayi beta-lactamase 0.0043 0.0047 0.0045
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0047 0.0047
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0047 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0007 0.0005
Brugia malayi jmjC domain containing protein 0.0043 0.0042 0.004
Onchocerca volvulus 0.0286 0.1353 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0137 0.0135
Toxoplasma gondii fructose-bisphospatase II 0.1892 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0042 0.004
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0042 0.004
Brugia malayi Pre-SET motif family protein 0.0036 0.0007 0.0005

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 0.73648 uM PUBCHEM_BIOASSAY: Counterscreen for activators of the GAA850 frataxin promoter: luminescence-based cell-based high throughput dose response assay to identify activators of the GAA30 frataxin promoter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540364, AID588328, AID588350, AID588351] ChEMBL. No reference
EC50 (functional) > 59.655 uM PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the GAA850 frataxin (FXN) promoter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540364, AID588328, AID588350, AID588351] ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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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