Detailed information for compound 595683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.759 | Formula: C15H15ClN4
  • H donors: 2 H acceptors: 0 LogP: 3.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)NN=Cc1ccc2c(c1)Cc1c2cccc1.Cl
  • InChi: 1S/C15H14N4.ClH/c16-15(17)19-18-9-10-5-6-14-12(7-10)8-11-3-1-2-4-13(11)14;/h1-7,9H,8H2,(H4,16,17,19);1H
  • InChiKey: GXBDIMZBOQDFJB-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
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.102 0.102
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.102 1
Echinococcus granulosus FTZ F1 alpha 0.0024 0.102 0.102
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.102 1
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.102 0.1152
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.102 0.1152
Schistosoma mansoni coup transcription factor 0.0024 0.102 0.102
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.4388 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.102 0.102
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.102 0.102
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.102 0.102
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.102 0.102
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.4388 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.102 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.4388 0.4388
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.102 1
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.102 0.102
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.102 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.4388 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.102 0.102
Schistosoma mansoni thyroid hormone receptor 0.0024 0.102 0.102
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.102 0.102
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.102 0.1152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.102 1
Schistosoma mansoni nuclear hormone receptor 0.0024 0.102 0.102
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.102 0.102
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.102 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.102 0.102
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 0.102 0.1152
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.102 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.102 0.102
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.102 1
Onchocerca volvulus 0.0024 0.102 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.102 0.102
Loa Loa (eye worm) hypothetical protein 0.0024 0.102 1
Brugia malayi ecdysteroid receptor 0.0024 0.102 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.102 0.102
Brugia malayi steroid hormone receptor 0.0024 0.102 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.102 0.1152
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.4388 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.102 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.102 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.102 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.102 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.102 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.102 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.102 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.4388 0.4954
Loa Loa (eye worm) hypothetical protein 0.0024 0.102 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.102 0.1152
Onchocerca volvulus Bile acid receptor homolog 0.0024 0.102 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.102 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.102 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.102 0.1152
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.102 0.102
Schistosoma mansoni retinoic acid receptor RXR 0.0122 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.4388 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.4388 0.4388
Brugia malayi nuclear receptor NHR-88 0.0024 0.102 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.102 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.102 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.4388 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.102 0.1152
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0024 0.102 0.5
Schistosoma mansoni thyroid hormone receptor 0.0024 0.102 0.102
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.011 0.8857 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.102 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.102 1
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.102 1
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.102 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.102 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.102 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.102 0.102
Brugia malayi nuclear hormone receptor 0.0024 0.102 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.102 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.102 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.102 0.1152
Onchocerca volvulus Protein ultraspiracle homolog 0.0024 0.102 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.102 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.4388 0.4388
Loa Loa (eye worm) hypothetical protein 0.0024 0.102 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 6.46 % 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) = 8.08 % 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) = 8.82 % 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) = 72 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 81 % 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) = 5.8 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -2 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 72 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 81 % 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) = 6.23 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.58619 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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