Detailed information for compound 1751277

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.39 | Formula: C16H17N3O2S
  • H donors: 1 H acceptors: 3 LogP: 1.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCNC(=O)c1sc(=O)n(c1C)Cc1ccccc1C
  • InChi: 1S/C16H17N3O2S/c1-11-6-3-4-7-13(11)10-19-12(2)14(22-16(19)21)15(20)18-9-5-8-17/h3-4,6-7H,5,9-10H2,1-2H3,(H,18,20)
  • InChiKey: CZXHAYHYQAJOHL-UHFFFAOYSA-N  

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
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0003 0.0006
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0007 0.0016
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3433 0.4043 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0007 0.0016
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0007 0.0016
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.14 0.1646 0.4069
Toxoplasma gondii exonuclease III APE 0.0018 0.0017 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0007 0.0016
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0017 0.0033
Schistosoma mansoni nuclear hormone receptor 0.001 0.0007 0.0007
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0007 0.0016
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0014 0.0032
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0007 0.0016
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.14 0.1646 0.4069
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0072 0.0058
Schistosoma mansoni ap endonuclease 0.0018 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0005 0.0002 0.0002
Schistosoma mansoni thyroid hormone receptor 0.001 0.0007 0.0007
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0007 0.0016
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.14 0.1646 0.4069
Onchocerca volvulus 0.0028 0.0028 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0007 0.0016
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0006 0.0011
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0005 0.0001 0.0001
Brugia malayi Putative carbonic anhydrase 5 precursor 0.3433 0.4043 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0007 0.0016
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0014 0.0032
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0007 0.0016
Loa Loa (eye worm) hypothetical protein 0.001 0.0007 0.0016
Schistosoma mansoni cpg binding protein 0.003 0.003 0.003
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0007 0.0007
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0006 0.0011
Loa Loa (eye worm) hypothetical protein 0.0005 0.0002 0.0002
Echinococcus granulosus FTZ F1 alpha 0.001 0.0007 0.0016
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0072 0.0175
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0007 0.0016
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0007 0.0016
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0003 0.0006
Brugia malayi hypothetical protein 0.0005 0.0002 0.0002
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0005 0.0011
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0007 0.0016
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0005 0.0002 0.0002
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0017 0.004
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0017 0.004
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.3433 0.4043 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0017 0.004
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.001 0.0007 0.0016
Toxoplasma gondii hypothetical protein 0.14 0.1646 1
Brugia malayi nuclear receptor RXR 0.0005 0.0002 0.0002
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0017 0.0005
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.3433 0.4043 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.14 0.1646 0.4069
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0017 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0007 0.0016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0007 0.0016
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0072 0.0175
Brugia malayi ecdysteroid receptor 0.001 0.0007 0.0016
Loa Loa (eye worm) carbonic anhydrase 3 0.3433 0.4043 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0005 0.0001 0.0001
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0014 0.0032
Schistosoma mansoni carbonic anhydrase 0.14 0.1646 0.1646
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.001 0.0007 0.0016
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0072 0.0175
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0007 0.2307
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0007 0.0016
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0039 0.0095
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0055 0.0134
Loa Loa (eye worm) hypothetical protein 0.001 0.0007 0.0016
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0007 0.0016
Echinococcus multilocularis cpg binding protein 0.003 0.003 0.0073
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0003 0.0006
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0014 0.0032
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0007 0.0016
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0017 0.0007
Brugia malayi steroid hormone receptor 0.001 0.0007 0.0016
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0007 0.0007
Echinococcus multilocularis carbonic anhydrase 0.14 0.1646 0.4069
Schistosoma mansoni cpg binding protein 0.0028 0.0028 0.0028
Brugia malayi isocitrate dehydrogenase 0.0016 0.0014 0.0032
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0017 0.0003
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0007 0.0007
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0007 0.0007
Echinococcus granulosus cpg binding protein 0.003 0.003 0.0073
Schistosoma mansoni zinc finger protein 0.0005 0.0001 0.0001
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.14 0.1646 0.4069
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0007 0.0016
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0007 0.0016
Echinococcus granulosus carbonic anhydrase 0.14 0.1646 0.4069
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0017 0.004
Brugia malayi nuclear hormone receptor 0.001 0.0007 0.0016
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0014 0.0032
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0039 0.0095
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0072 0.0055
Loa Loa (eye worm) hypothetical protein 0.0313 0.0364 0.0898
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0005 0.0002 0.0002
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0005 0.0002 0.0002
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3433 0.4043 0.4043
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0001 0.0001
Schistosoma mansoni ap endonuclease 0.0018 0.0017 0.0017
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0005 0.0002 0.0002
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0014 0.0014
Mycobacterium ulcerans carbonic anhydrase 0.3669 0.4322 0.4312
Loa Loa (eye worm) hypothetical protein 0.001 0.0007 0.0016
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0072 0.0175
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0007 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0007 0.0016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0055 0.0055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0055 0.0055
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0058 0.0271
Loa Loa (eye worm) hypothetical protein 0.0005 0.0002 0.0002
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0072 0.0143
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0007 0.2307
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0007 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.3669 0.4322 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0007 0.0016
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0007 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0007 0.0016
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0072 0.0143
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0007 0.0016
Leishmania major carbonic anhydrase family protein, putative 0.8485 1 1
Plasmodium falciparum carbonic anhydrase 0.14 0.1646 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0055 0.0134
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3433 0.4043 1
Schistosoma mansoni carbonic anhydrase-related 0.14 0.1646 0.1646
Echinococcus multilocularis carbonic anhydrase 0.14 0.1646 0.4069
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0007 0.0016
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0055 0.0134
Schistosoma mansoni hypothetical protein 0.14 0.1646 0.1646
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0055 0.0055
Echinococcus multilocularis muscleblind protein 0.0313 0.0364 0.0898
Echinococcus granulosus muscleblind protein 0.0313 0.0364 0.0898
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0007 0.0016
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0007 0.0016
Leishmania major carbonic anhydrase-like protein 0.3433 0.4043 0.4035
Loa Loa (eye worm) hypothetical protein 0.14 0.1646 0.4069
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0017 0.0018
Schistosoma mansoni cpg binding protein 0.003 0.003 0.003
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0003 0.0006
Schistosoma mansoni nuclear receptor 0.0005 0.0001 0.0001
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0007 0.0016
Schistosoma mansoni carbonic anhydrase-related 0.14 0.1646 0.1646
Loa Loa (eye worm) hypothetical protein 0.001 0.0007 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0007 0.0016
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0017 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0014 0.0032
Loa Loa (eye worm) hypothetical protein 0.001 0.0007 0.0016
Schistosoma mansoni carbonic anhydrase-related 0.14 0.1646 0.1646
Brugia malayi CXXC zinc finger family protein 0.0028 0.0028 0.0068
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0055 0.0134
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0007 0.0016
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0007 0.0007
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0005 0.0002 0.0002
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0007 0.0016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0007 0.0016
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0007 0.2307
Trichomonas vaginalis conserved hypothetical protein 0.3669 0.4322 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0014 0.0032
Echinococcus multilocularis carbonic anhydrase II 0.3433 0.4043 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0007 0.0007
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.3669 0.4322 0.7611
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.8485 1 0.5
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0007 0.0016
Schistosoma mansoni nuclear receptor nhr-48 0.0005 0.0001 0.0001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0055 0.0134
Schistosoma mansoni carbonic anhydrase 0.8485 1 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0002 0.0002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0007 0.0016
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0007 0.0016
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0072 0.0072
Schistosoma mansoni thyroid hormone receptor 0.001 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.001 0.0007 0.0016
Echinococcus granulosus carbonic anhydrase 0.14 0.1646 0.4069
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0017 0.0033
Mycobacterium ulcerans carbonic anhydrase 0.8485 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0017 0.0007
Loa Loa (eye worm) hypothetical protein 0.14 0.1646 0.4069
Echinococcus granulosus carbonic anhydrase 0.14 0.1646 0.4069
Loa Loa (eye worm) hypothetical protein 0.0313 0.0364 0.0898
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.4816 0.5674 1
Brugia malayi Muscleblind-like protein 0.0313 0.0364 0.0898
Echinococcus multilocularis carbonic anhydrase 0.14 0.1646 0.4069
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0017 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0003 0.0003
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0014 0.0032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0055 0.0134
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0007 0.0016
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0002 0.0002
Echinococcus granulosus carbonic anhydrase II 0.3433 0.4043 1
Loa Loa (eye worm) hypothetical protein 0.14 0.1646 0.4069
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3433 0.4043 0.4043
Schistosoma mansoni coup transcription factor 0.001 0.0007 0.0007
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0017 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0007 0.0007
Trypanosoma brucei carbonic anhydrase-like protein 0.3433 0.4043 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0028 0.0068
Echinococcus multilocularis muscleblind protein 1 0.0313 0.0364 0.0898
Onchocerca volvulus 0.001 0.0007 0.2307
Brugia malayi hypothetical protein 0.0005 0.0002 0.0002
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0007 0.0016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0007 0.0016
Brugia malayi nuclear receptor NHR-88 0.001 0.0007 0.0016
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0006 0.0011
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0072 0.0143
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0007 0.0007
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0007 0.0007
Schistosoma mansoni nuclear receptor 0.0005 0.0001 0.0001
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.14 0.1646 0.4069
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0017 0.0007
Loa Loa (eye worm) hypothetical protein 0.0005 0.0002 0.0002
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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