Detailed information for compound 601746

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.285 | Formula: C16H12FN3
  • H donors: 1 H acceptors: 1 LogP: 3.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)nccc2NN=Cc1ccccc1
  • InChi: 1S/C16H12FN3/c17-13-6-7-14-15(8-9-18-16(14)10-13)20-19-11-12-4-2-1-3-5-12/h1-11H,(H,18,20)
  • InChiKey: WTNKWDNZZSWXTP-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 FTZ F1 alpha 0.0459 0.7114 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Loa Loa (eye worm) CXXC zinc finger family protein 0.0059 0.0732 0.1411
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.027 0.0233
Brugia malayi Pre-SET motif family protein 0.003 0.027 0.0772
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0302 0.4607 1
Schistosoma mansoni thyroid hormone receptor 0.006 0.074 0.0705
Brugia malayi Nuclear hormone receptor-like 1 0.006 0.074 0.2337
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.0095 0.0126
Brugia malayi nuclear hormone receptor family member nhr-6 0.0028 0.0236 0.0658
Loa Loa (eye worm) DR-78 0.0028 0.0236 0.0311
Brugia malayi hypothetical protein 0.0025 0.0177 0.0462
Brugia malayi nuclear receptor RXR 0.0028 0.0236 0.0658
Echinococcus granulosus Nuclear hormone receptor HR96 0.0028 0.0236 0.028
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.006 0.074 0.2337
Loa Loa (eye worm) steroid hormone receptor 0.006 0.074 0.1428
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.006 0.074 0.1428
Brugia malayi Nuclear hormone receptor family member nhr-19 0.006 0.074 0.2337
Brugia malayi Pre-SET motif family protein 0.0204 0.3039 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.2071 0.2874
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0032 0.029 0.043
Toxoplasma gondii histone lysine methyltransferase SET1 0.0113 0.1596 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0028 0.0236 0.0658
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0152 0.0436
Loa Loa (eye worm) hypothetical protein 0.006 0.074 0.1428
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0028 0.0236 0.0433
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0028 0.0236 0.0433
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.006 0.074 0.0705
Schistosoma mansoni nuclear receptor 0.0028 0.0236 0.0199
Loa Loa (eye worm) hypothetical protein 0.006 0.074 0.1428
Echinococcus multilocularis cpg binding protein 0.0063 0.0786 0.1637
Echinococcus granulosus nuclear receptor 2DBD gamma 0.006 0.074 0.0992
Echinococcus multilocularis nuclear receptor nhr 48 0.0028 0.0236 0.0433
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0143 0.2071 0.6775
Loa Loa (eye worm) hypothetical protein 0.0032 0.029 0.043
Brugia malayi nuclear receptor NHR-88 0.0028 0.0236 0.0658
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.006 0.074 0.1428
Echinococcus granulosus cpg binding protein 0.0063 0.0786 0.1057
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Loa Loa (eye worm) hypothetical protein 0.006 0.074 0.1428
Schistosoma mansoni hypothetical protein 0.0302 0.4607 0.4587
Brugia malayi steroid hormone receptor 0.006 0.074 0.2337
Brugia malayi hypothetical protein 0.0032 0.029 0.0837
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0152 0.0436
Schistosoma mansoni cpg binding protein 0.0059 0.0732 0.0697
Brugia malayi orphan nuclear receptor NR2E1 0.0028 0.0236 0.0658
Echinococcus granulosus thyroid hormone receptor alpha 0.0028 0.0236 0.028
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0028 0.0236 0.0311
Brugia malayi RNA, U transporter 1 0.008 0.107 0.3438
Brugia malayi Nuclear hormone receptor E75 0.0028 0.0236 0.0658
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.029 0.0837
Entamoeba histolytica hypothetical protein 0.0023 0.0152 0.5
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0028 0.0236 0.0433
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Loa Loa (eye worm) hypothetical protein 0.006 0.074 0.1428
Echinococcus multilocularis thyroid hormone receptor alpha 0.006 0.074 0.1536
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.2071 0.445
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0237 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.027 0.0233
Loa Loa (eye worm) hypothetical protein 0.006 0.074 0.1428
Brugia malayi nuclear receptor RXR 0.0032 0.029 0.0837
Brugia malayi Nuclear hormone receptor family member nhr-25 0.006 0.074 0.2337
Leishmania major hypothetical protein, conserved 0.0025 0.0177 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.027 0.0508
Schistosoma mansoni nuclear receptor nhr-48 0.0028 0.0236 0.0199
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.006 0.074 0.1536
Schistosoma mansoni thyroid hormone receptor 0.006 0.074 0.0705
Brugia malayi photoreceptor-specific nuclear receptor 0.006 0.074 0.2337
Loa Loa (eye worm) hypothetical protein 0.006 0.074 0.1428
Brugia malayi hypothetical protein 0.0032 0.029 0.0837
Schistosoma mansoni nuclear hormone receptor 0.006 0.074 0.0705
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.2071 0.2041
Plasmodium vivax importin-beta 2, putative 0.0028 0.0237 0.648
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.006 0.074 0.1536
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.2071 0.445
Loa Loa (eye worm) hypothetical protein 0.0032 0.029 0.043
Schistosoma mansoni nuclear hormone receptor 0.0028 0.0236 0.0199
Echinococcus multilocularis snurportin 1 0.0302 0.4607 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.006 0.074 0.0705
Plasmodium vivax SET domain protein, putative 0.003 0.027 1
Onchocerca volvulus 0.003 0.027 0.0106
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.2071 0.2041
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.006 0.074 0.1428
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.006 0.074 0.1536
Brugia malayi Nuclear hormone receptor E75 0.0028 0.0236 0.0658
Echinococcus granulosus Nuclear hormone receptor HR96 0.0028 0.0236 0.028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.006 0.074 0.1428
Schistosoma mansoni retinoid-x-receptor (RXR) 0.006 0.074 0.0705
Loa Loa (eye worm) hypothetical protein 0.006 0.074 0.1428
Echinococcus granulosus nuclear receptor nhr 48 0.0028 0.0236 0.028
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0028 0.0236 0.0199
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.0095 0.0082
Loa Loa (eye worm) nuclear hormone receptor 0.0028 0.0236 0.0311
Onchocerca volvulus 0.0059 0.0732 0.1527
Echinococcus granulosus nuclear receptor 2DBD gamma 0.006 0.074 0.0992
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0232 0.0275
Brugia malayi nuclear hormone receptor family member odr-7 0.0028 0.0236 0.0658
Onchocerca volvulus 0.0232 0.3485 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.006 0.074 0.2337
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0032 0.029 0.0253
Brugia malayi nuclear hormone receptor 0.0028 0.0236 0.0658
Loa Loa (eye worm) hypothetical protein 0.0032 0.029 0.043
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.006 0.074 0.0992
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0028 0.0236 0.0433
Echinococcus multilocularis FTZ F1 alpha 0.006 0.074 0.1536
Echinococcus multilocularis ecdysone induced protein 78C 0.006 0.074 0.1536
Schistosoma mansoni importin beta-1 0.0028 0.0237 0.02
Schistosoma mansoni Tr4/Tr2 (homologue) 0.006 0.074 0.0705
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.027 0.0508
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.006 0.074 0.0992
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Onchocerca volvulus Protein ultraspiracle homolog 0.006 0.074 0.1551
Brugia malayi tailless protein 0.0028 0.0236 0.0658
Brugia malayi Nuclear hormone receptor family member nhr-49 0.006 0.074 0.2337
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.006 0.074 0.1428
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0237 1
Schistosoma mansoni nuclear hormone receptor 0.0028 0.0236 0.0199
Loa Loa (eye worm) hypothetical protein 0.0032 0.029 0.043
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0127 0.181 0.1779
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0028 0.0236 0.028
Brugia malayi Nuclear hormone receptor family member nhr-41 0.006 0.074 0.2337
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0028 0.0236 0.0433
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.2071 0.2874
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.027 0.0233
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0177 1
Schistosoma mansoni retinoic acid receptor RXR 0.006 0.074 0.0705
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.006 0.074 0.0992
Brugia malayi Nuclear hormone receptor family member nhr-1 0.006 0.074 0.2337
Trichomonas vaginalis set domain proteins, putative 0.0232 0.3485 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0237 0.0282
Loa Loa (eye worm) hypothetical protein 0.003 0.027 0.0387
Brugia malayi Nuclear hormone receptor family member nhr-19 0.006 0.074 0.2337
Brugia malayi ecdysteroid receptor 0.006 0.074 0.2337
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.006 0.074 0.1428
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.006 0.074 0.1536
Loa Loa (eye worm) hypothetical protein 0.0032 0.029 0.043
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.006 0.074 0.1536
Brugia malayi conserved hypotetical protein 0.0028 0.0236 0.0658
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0177 1
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0237 0.0424
Brugia malayi hypothetical protein 0.0028 0.0236 0.0658
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.3039 0.6524
Brugia malayi nuclear hormone receptor 0.006 0.074 0.2337
Brugia malayi Nuclear hormone receptor family member nhr-3 0.006 0.074 0.2337
Schistosoma mansoni zinc finger protein 0.0028 0.0236 0.0199
Echinococcus granulosus snurportin 1 0.0302 0.4607 0.6458
Schistosoma mansoni cpg binding protein 0.0063 0.0786 0.0751
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.027 0.0233
Brugia malayi nuclear receptor NHR-88 0.006 0.074 0.2337
Loa Loa (eye worm) nuclear receptor NHR-67 0.0028 0.0236 0.0311
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.006 0.074 0.0705
Brugia malayi Nuclear hormone receptor family member nhr-31 0.006 0.074 0.2337
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Onchocerca volvulus 0.006 0.074 0.1551
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.006 0.074 0.1551
Brugia malayi Nuclear hormone receptor family member nhr-14 0.006 0.074 0.2337
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0237 0.0437
Schistosoma mansoni steroid hormone receptor ad4bp 0.006 0.074 0.0705
Brugia malayi nuclear receptor NHR-67 0.0028 0.0236 0.0658
Loa Loa (eye worm) hypothetical protein 0.0025 0.0177 0.0181
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0143 0.2071 0.4379
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0032 0.029 0.0253
Schistosoma mansoni nuclear receptor 0.0028 0.0236 0.0199
Schistosoma mansoni coup transcription factor 0.006 0.074 0.0705
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0092 0.0178
Brugia malayi Nuclear hormone receptor family member nhr-25 0.006 0.074 0.2337
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0028 0.0236 0.028
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.006 0.074 0.0705
Echinococcus granulosus retinoic acid receptor rxr beta a 0.006 0.074 0.0992
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.029 0.0837
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.027 0.0328
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.006 0.074 0.2337
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.006 0.074 0.1428
Loa Loa (eye worm) hypothetical protein 0.0028 0.0237 0.0314
Loa Loa (eye worm) hypothetical protein 0.006 0.074 0.1428
Loa Loa (eye worm) hypothetical protein 0.0028 0.0236 0.0311
Schistosoma mansoni RAR-like nuclear receptor 0.006 0.074 0.0705
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.027 0.0654
Brugia malayi Steroid receptor seven-up type 2 0.006 0.074 0.2337
Onchocerca volvulus Bile acid receptor homolog 0.006 0.074 0.1551
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.006 0.074 0.1536
Echinococcus granulosus ecdysone induced protein 78C 0.006 0.074 0.0992
Brugia malayi hypothetical protein 0.0028 0.0236 0.0658
Brugia malayi CXXC zinc finger family protein 0.0059 0.0732 0.2312
Plasmodium falciparum importin beta, putative 0.0028 0.0237 1
Schistosoma mansoni cpg binding protein 0.0063 0.0786 0.0751
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0032 0.029 0.0551
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0152 0.0436
Brugia malayi Importin beta-1 subunit 0.0028 0.0237 0.0663
Brugia malayi ecdysone receptor 0.0028 0.0236 0.0658
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0032 0.029 0.0356
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.006 0.074 0.0992
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.2071 0.2041

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -1.55 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 1 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 1.07 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 2.29 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 99 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 100 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 2.88 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 1 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 2 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 99 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.13 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.73943 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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

1 literature reference was collected for this gene.

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