Detailed information for compound 1458360

Basic information

Technical information
  • TDR Targets ID: 1458360
  • Name: MLS000335835
  • MW: 226.234 | Formula: C12H10N4O
  • H donors: 2 H acceptors: 3 LogP: 1.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(=CNc1ccc(cc1)NC(=O)C)C#N
  • InChi: 1S/C12H10N4O/c1-9(17)16-12-4-2-11(3-5-12)15-8-10(6-13)7-14/h2-5,8,15H,1H3,(H,16,17)
  • InChiKey: SQYVKGJPHHIZGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000253589
  • ZINC02549876
  • T5321403

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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 N-terminal motif family protein 0.018 0.1984 0.1984
Loa Loa (eye worm) transcription factor SMAD2 0.0498 0.5619 0.5619
Echinococcus multilocularis mothers against decapentaplegic 2 0.0015 0.0101 0.0101
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0051 0.0051
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0029 0.0029
Echinococcus granulosus tar DNA binding protein 0.0881 1 1
Brugia malayi MH2 domain containing protein 0.0015 0.0101 0.0101
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.004 0.0352
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.004 0.0101
Brugia malayi mothers against decapentaplegic homolog 3 0.0015 0.0101 0.0101
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0029 0.0029
Plasmodium falciparum ataxin-2 like protein, putative 0.0107 0.1147 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0129 0.08
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Loa Loa (eye worm) hypothetical protein 0.0401 0.4509 0.4509
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0029 0.0029
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.018 0.1984 0.1984
Trichomonas vaginalis conserved hypothetical protein 0.001 0.004 1
Schistosoma mansoni topbp1 0.001 0.004 0.004
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0185 0.2048 0.2048
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0129 0.08
Schistosoma mansoni Smad4 0.0015 0.0101 0.0101
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0034 0.0316 0.0316
Brugia malayi CXXC zinc finger family protein 0.0035 0.0325 0.0325
Brugia malayi MH1 domain containing protein 0.0034 0.0316 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Loa Loa (eye worm) hypothetical protein 0.001 0.004 0.004
Schistosoma mansoni topbp1 0.001 0.004 0.004
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.001 0.004 0.004
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.004 0.004
Echinococcus multilocularis mothers against decapentaplegic 6 0.0015 0.0101 0.0101
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0029 0.0029
Loa Loa (eye worm) MH1 domain-containing protein 0.0015 0.0101 0.0101
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0026 0.0026
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0185 0.2048 0.2048
Echinococcus granulosus mothers against decapentaplegic 6 0.0015 0.0101 0.0101
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0029 0.0029
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0185 0.2048 0.2048
Onchocerca volvulus 0.0009 0.0029 0.0146
Brugia malayi isocitrate dehydrogenase 0.0018 0.0129 0.0129
Brugia malayi MH1 domain containing protein 0.0019 0.0142 0.0142
Echinococcus granulosus TGF beta signal transducer SmadC 0.0034 0.0316 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Toxoplasma gondii ATPase, AAA family protein 0.001 0.004 0.0101
Brugia malayi RNA recognition motif domain containing protein 0.0881 1 1
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0029 0.0029
Echinococcus multilocularis Smad4 0.0034 0.0316 0.0316
Entamoeba histolytica hypothetical protein 0.001 0.004 1
Echinococcus granulosus nibrin 0.001 0.004 0.004
Echinococcus granulosus mothers against decapentaplegic 5 0.0034 0.0316 0.0316
Brugia malayi hypothetical protein 0.0009 0.0029 0.0029
Schistosoma mansoni cpg binding protein 0.0037 0.0347 0.0347
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0129 0.0129
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0129 0.08
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.001 0.004 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0586 0.6629 0.6629
Giardia lamblia Replication factor C, subunit 1 0.001 0.004 0.5
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0029 0.0146
Loa Loa (eye worm) hypothetical protein 0.0107 0.1147 0.1147
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0029 0.0029
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0.004 0.5
Chlamydia trachomatis DNA ligase 0.001 0.004 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.001 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0185 0.2048 0.2048
Brugia malayi MH2 domain containing protein 0.0034 0.0316 0.0316
Schistosoma mansoni smad1 5 8 and 0.0034 0.0316 0.0316
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0325 0.0325
Echinococcus multilocularis cpg binding protein 0.0037 0.0347 0.0347
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.004 0.004
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0018 0.4393
Schistosoma mansoni Smad4 0.0034 0.0316 0.0316
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0029 0.0029
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0018 0.4393
Echinococcus granulosus mothers against decapentaplegic 2 0.0015 0.0101 0.0101
Leishmania major hypothetical protein, conserved 0.0107 0.1147 1
Schistosoma mansoni tar DNA-binding protein 0.0881 1 1
Schistosoma mansoni DNA ligase IV 0.001 0.004 0.004
Schistosoma mansoni hypothetical protein 0.0185 0.2048 0.2048
Brugia malayi hypothetical protein 0.0009 0.0029 0.0029
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0051 0.0051
Brugia malayi MH2 domain containing protein 0.0498 0.5619 0.5619
Loa Loa (eye worm) RNA binding protein 0.0881 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0185 0.2048 0.2048
Schistosoma mansoni hypothetical protein 0.0185 0.2048 0.2048
Schistosoma mansoni dishevelled 0.0009 0.0029 0.0029
Brugia malayi DIX domain containing protein 0.0009 0.0029 0.0029
Echinococcus multilocularis nibrin 0.001 0.004 0.004
Treponema pallidum DNA ligase (lig) 0.001 0.004 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0.004 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0129 0.0129
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0015 0.0101 0.051
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0129 0.0129
Schistosoma mansoni hypothetical protein 0.0048 0.0475 0.0475
Loa Loa (eye worm) hypothetical protein 0.0009 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Brugia malayi hypothetical protein 0.0069 0.0715 0.0715
Loa Loa (eye worm) hypothetical protein 0.0009 0.0029 0.0029
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.004 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0881 1 1
Loa Loa (eye worm) nuclear factor I 0.0019 0.0142 0.0142
Echinococcus multilocularis smad 0.0034 0.0316 0.0316
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0586 0.6629 0.6629
Loa Loa (eye worm) hypothetical protein 0.001 0.004 0.004
Schistosoma mansoni tar DNA-binding protein 0.0881 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0185 0.2048 0.2048
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0029 0.0029
Loa Loa (eye worm) MH1 domain-containing protein 0.0034 0.0316 0.0316
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.004 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0129 0.1124
Loa Loa (eye worm) hypothetical protein 0.0009 0.0029 0.0029
Echinococcus granulosus GPCR family 2 0.0185 0.2048 0.2048
Brugia malayi Latrophilin receptor protein 2 0.0185 0.2048 0.2048
Trichomonas vaginalis conserved hypothetical protein 0.001 0.004 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0029 0.0029
Echinococcus granulosus cpg binding protein 0.0037 0.0347 0.0347
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0048 0.0475 0.0475
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0029 0.0029
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0129 0.0129
Loa Loa (eye worm) Smad1 0.0034 0.0316 0.0316
Onchocerca volvulus 0.001 0.004 0.0203
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Schistosoma mansoni hypothetical protein 0.0185 0.2048 0.2048
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0129 0.08
Brugia malayi MH1 domain containing protein 0.0034 0.0316 0.0316
Plasmodium vivax ataxin-2 like protein, putative 0.0107 0.1147 1
Brugia malayi hypothetical protein 0.001 0.004 0.004
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.004 0.5
Schistosoma mansoni dishevelled 0.0009 0.0029 0.0029
Brugia malayi MH1 domain containing protein 0.0019 0.0142 0.0142
Onchocerca volvulus 0.0035 0.0325 0.1636
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.004 1
Schistosoma mansoni smad 0.0015 0.0101 0.0101
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0129 0.0894
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0018 0.4393
Brugia malayi MH2 domain containing protein 0.0034 0.0316 0.0316
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.004 0.0352
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.004 0.0352
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0129 0.0129
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0018 0.4393
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0029 0.0029
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0049 0.0049
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0029 0.0029
Brugia malayi topoisomerase 0.001 0.004 0.004
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0029 0.0029
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0769 0.0769
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0026 0.0026
Echinococcus multilocularis GPCR, family 2 0.0185 0.2048 0.2048
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0051 0.0051
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.004 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.004 1
Schistosoma mansoni tar DNA-binding protein 0.0881 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0019 0.0142 0.0142
Trypanosoma cruzi PAB1-binding protein , putative 0.0107 0.1147 1
Brugia malayi TAR-binding protein 0.0881 1 1
Schistosoma mansoni tar DNA-binding protein 0.0881 1 1
Trichomonas vaginalis helicase, putative 0.0008 0.0018 0.4393
Echinococcus granulosus smad 0.0034 0.0316 0.0316
Toxoplasma gondii LsmAD domain-containing protein 0.0107 0.1147 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0129 0.0129
Trypanosoma brucei PAB1-binding protein , putative 0.0107 0.1147 1
Brugia malayi Smad1 0.0034 0.0316 0.0316
Schistosoma mansoni smad 0.0034 0.0316 0.0316
Loa Loa (eye worm) MH2 domain-containing protein 0.0034 0.0316 0.0316
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0129 0.5
Schistosoma mansoni tar DNA-binding protein 0.0881 1 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0034 0.0316 0.0316
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0026 0.0026
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Echinococcus granulosus Smad4 0.0034 0.0316 0.0316
Schistosoma mansoni cpg binding protein 0.0035 0.0325 0.0325
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.018 0.1984 1
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.004 1
Brugia malayi DKFZp564C0469 protein 0.001 0.004 0.004
Brugia malayi Calcitonin receptor-like protein seb-1 0.0586 0.6629 0.6629
Schistosoma mansoni dep domain containing protein 0.0009 0.0029 0.0029
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0129 0.1124
Loa Loa (eye worm) MH2 domain-containing protein 0.0015 0.0101 0.0101
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0034 0.0316 0.0316
Schistosoma mansoni hypothetical protein 0.0401 0.4509 0.4509
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Schistosoma mansoni Smad4 0.0015 0.0101 0.0101
Brugia malayi hypothetical protein 0.0107 0.1147 0.1147
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0018 0.4393
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0679 0.5816
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.004 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0185 0.2048 0.2048
Schistosoma mansoni hypothetical protein 0.0185 0.2048 0.2048
Echinococcus granulosus replication factor c subunit 1 0.001 0.004 0.004
Schistosoma mansoni smad1 5 8 and 0.0034 0.0316 0.0316
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0129 0.0129
Loa Loa (eye worm) MH2 domain-containing protein 0.0498 0.5619 0.5619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0018 0.4393
Trichomonas vaginalis conserved hypothetical protein 0.001 0.004 1
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.004 0.0352
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0586 0.6629 0.6629
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0129 0.0894
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0029 0.0029
Echinococcus multilocularis replication factor c subunit 1 0.001 0.004 0.004
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0026 0.0026
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.001 0.004 0.004
Schistosoma mansoni smad1 5 8 and 0.0034 0.0316 0.0316
Plasmodium falciparum ataxin-2 like protein, putative 0.0107 0.1147 1
Brugia malayi hypothetical protein 0.001 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.001 0.004 0.004
Trypanosoma cruzi PAB1-binding protein , putative 0.0107 0.1147 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0018 0.4393
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0129 0.0129
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0018 0.4393
Echinococcus multilocularis tar DNA binding protein 0.0881 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.4393
Schistosoma mansoni cpg binding protein 0.0037 0.0347 0.0347
Loa Loa (eye worm) TAR-binding protein 0.0881 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0401 0.4509 0.4509
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0048 0.0475 0.0475

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 89.1251 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

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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