Detailed information for compound 1788090

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.503 | Formula: C25H18F3N5O2S
  • H donors: 2 H acceptors: 4 LogP: 5.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(c1ccc2c(c1)nccc2Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1)(F)F
  • InChi: 1S/C25H18F3N5O2S/c26-25(27,28)17-6-11-21-22(12-14-29-23(21)16-17)31-18-7-9-20(10-8-18)36(34,35)32-24-13-15-30-33(24)19-4-2-1-3-5-19/h1-16,32H,(H,29,31)
  • InChiKey: GRXZJHUQKQOXSO-UHFFFAOYSA-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
Toxoplasma gondii small ubiquitin family modifier, putative 0.0035 0.082 0.5665
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0165 0.0044
Brugia malayi Ubiquitin-like protein SMT3 0.0035 0.082 0.1346
Trypanosoma brucei small ubiquitin-related modifier 0.0035 0.082 0.2321
Echinococcus granulosus Small ubiquitin modifier 2 0.0035 0.082 0.0706
Treponema pallidum hypothetical protein 0.027 0.695 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0107
Echinococcus multilocularis dnaJ subfamily B 0.0387 1 1
Giardia lamblia Sentrin 0.0035 0.082 0.2553
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1288 0.9097
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.2703 0.3904
Brugia malayi serine/threonine-protein kinase plk-2 0.0107 0.2703 0.4448
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0811 0.0697
Schistosoma mansoni kinase 0.0054 0.1331 0.1329
Plasmodium vivax small ubiquitin-related modifier, putative 0.0035 0.082 0.1126
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.2703 0.3904
Brugia malayi Growth-Arrest-Specific Protein 2 Domain containing protein 0.004 0.0955 0.157
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0811 0.0809
Echinococcus granulosus Spectrin alpha actinin 0.004 0.0955 0.0843
Trypanosoma brucei polo-like protein kinase 0.0107 0.2703 1
Trypanosoma cruzi kinetoplast DNA-associated protein, putative 0.004 0.0955 0.3421
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0811 0.0809
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0335 0.2113
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0174 0.0934
Echinococcus multilocularis cpg binding protein 0.0029 0.0662 0.0547
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.2703 0.3904
Schistosoma mansoni DNA helicase recq1 0.001 0.0174 0.0172
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0174 0.0052
Loa Loa (eye worm) hypothetical protein 0.0012 0.0231 0.0306
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0057 0.1411 0.1305
Schistosoma mansoni DNA helicase recq5 0.001 0.0174 0.0172
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0811 0.0809
Onchocerca volvulus 0.0034 0.0811 0.1168
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0107
Trichomonas vaginalis set domain proteins, putative 0.0269 0.6922 1
Echinococcus granulosus ubiquitin 0.0012 0.0231 0.011
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0174 0.0283
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0107
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0107 0.2703 0.4407
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.027 0.695 1
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.082 0.1184
Schistosoma mansoni hypothetical protein 0.0387 1 1
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.027 0.695 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0174 0.0052
Brugia malayi CXXC zinc finger family protein 0.0027 0.0622 0.1021
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.2703 1
Trypanosoma cruzi small ubiquitin protein, putative 0.0035 0.082 0.2911
Brugia malayi VAB-10A protein 0.004 0.0955 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.2703 0.3904
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0057 0.1411 0.1305
Loa Loa (eye worm) RecQ helicase 0.0024 0.0544 0.0825
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.027 0.695 1
Onchocerca volvulus 0.0027 0.0622 0.0896
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.027 0.695 0.5
Echinococcus multilocularis Spectrin alpha actinin 0.004 0.0955 0.0843
Schistosoma mansoni aldehyde dehydrogenase 0.0057 0.1411 0.1409
Plasmodium falciparum small ubiquitin-related modifier 0.0035 0.082 0.0953
Trichomonas vaginalis DNA helicase recq, putative 0.0013 0.025 0.0362
Onchocerca volvulus 0.0269 0.6922 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0107 0.2703 0.2612
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0074 0.0107
Giardia lamblia Kinase, PLK 0.0107 0.2703 1
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.2703 0.3904
Echinococcus granulosus bloom syndrome protein 0.0024 0.0544 0.0427
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Schistosoma mansoni hypothetical protein 0.004 0.0955 0.0953
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0763 0.0648
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0174 0.0052
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0165 0.0044
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0107 0.2703 1
Loa Loa (eye worm) spectraplakin 0.004 0.0955 0.1508
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0467 0.0433
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.2703 0.3904
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0074 0.0107
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0411 0.0409
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.1294 0.187
Loa Loa (eye worm) CXXC zinc finger family protein 0.0027 0.0622 0.0955
Loa Loa (eye worm) hypothetical protein 0.001 0.0174 0.0212
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0107
Schistosoma mansoni aldehyde dehydrogenase 0.0057 0.1411 0.1409
Brugia malayi hypothetical protein 0.0012 0.0231 0.0376
Loa Loa (eye worm) histone methyltransferase 0.001 0.0165 0.0197
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0811 0.0809
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.2703 0.3904
Schistosoma mansoni blooms syndrome DNA helicase 0.0005 0.0046 0.0044
Schistosoma mansoni cpg binding protein 0.0027 0.0622 0.062
Trypanosoma cruzi small ubiquitin protein, putative 0.0035 0.082 0.2911
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0163 0.0264
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0174 0.0052
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0231 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Brugia malayi Pre-SET motif family protein 0.0236 0.6074 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0811 0.1268
Entamoeba histolytica ubiquitin like protein 0.0035 0.082 0.2924
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0174 0.0212
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0544 0.0786
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0236 0.6074 1
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0544 0.0427
Schistosoma mansoni cpg binding protein 0.0029 0.0662 0.066
Leishmania major small ubiquitin protein, putative 0.0035 0.082 0.2321
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.1448 0.1447
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0174 0.0283
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.034 0.0432
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0122 0.012
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.2703 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0416 0.0614
Entamoeba histolytica serine/threonine protein kinase, putative 0.0107 0.2703 1
Trichomonas vaginalis helicase, putative 0.0006 0.0074 0.0107
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0107 0.2703 0.2612
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0174 0.0934
Schistosoma mansoni hypothetical protein 0.004 0.0955 0.0953
Onchocerca volvulus Serine\/threonine kinase homolog 0.0107 0.2703 0.3902
Onchocerca volvulus 0.0012 0.0231 0.033
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.0035 0.082 0.0818
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0048 0.0046
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0811 0.56
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0107
Brugia malayi Pre-SET motif family protein 0.0034 0.0811 0.1332
Echinococcus multilocularis ubiquitin 0.0012 0.0231 0.011
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0107
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0811 0.0697
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0544 0.0786
Toxoplasma gondii aldehyde dehydrogenase 0.0057 0.1411 1
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0544 0.0892
Trichomonas vaginalis ubiquitin, putative 0.0012 0.0231 0.0333
Schistosoma mansoni cpg binding protein 0.0029 0.0662 0.066
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.1294 0.187
Plasmodium vivax SET domain protein, putative 0.0034 0.0811 0.1113
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Entamoeba histolytica hypothetical protein 0.0012 0.0231 0.0711
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0107
Echinococcus granulosus cpg binding protein 0.0029 0.0662 0.0547
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0057 0.1411 0.4734
Loa Loa (eye worm) hypothetical protein 0.004 0.0955 0.1508
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0811 0.0697
Loa Loa (eye worm) SMO-1 protein 0.0035 0.082 0.1283
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.027 0.695 1
Entamoeba histolytica recQ family helicase, putative 0.0013 0.025 0.0786
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.025 0.0768
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.2703 0.2701
Entamoeba histolytica recQ family DNA helicase 0.0005 0.0046 0.0019
Echinococcus multilocularis Small ubiquitin modifier 2 0.0035 0.082 0.0706

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 34.1 uM Anticancer activity against human HeLa cells after 48 hrs by SRB assay ChEMBL. 24077528

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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