Detailed information for compound 594340

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.988 | Formula: C26H29ClN4
  • H donors: 1 H acceptors: 1 LogP: 5.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CN1CCN(CC1)CCNc1c2ccccc2nc2c1cccc2.Cl
  • InChi: 1S/C26H28N4.ClH/c1-2-8-21(9-3-1)20-30-18-16-29(17-19-30)15-14-27-26-22-10-4-6-12-24(22)28-25-13-7-5-11-23(25)26;/h1-13H,14-20H2,(H,27,28);1H
  • InChiKey: HLFSUUBODDERRG-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
Mycobacterium leprae Probable 4-diphosphocytidyl-2C-methyl-D-erythritol synthase IspD (2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase) (MEP 0.0213 0.3085 1
Treponema pallidum hypothetical protein 0.0066 0.0884 1
Chlamydia trachomatis 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase 0.0213 0.3085 0.5
Echinococcus multilocularis ferritin 0.0008 0.0029 0.0004
Schistosoma mansoni hypothetical protein 0.0015 0.0136 0.0111
Echinococcus granulosus dnaJ subfamily B 0.0401 0.5888 0.5878
Schistosoma mansoni cpg binding protein 0.003 0.0349 0.0324
Schistosoma mansoni hypothetical protein 0.0015 0.0136 0.0111
Echinococcus granulosus expressed protein 0.0008 0.0029 0.0004
Schistosoma mansoni ferritin light chain 0.0008 0.0029 0.0004
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0051 0.0026
Loa Loa (eye worm) hypothetical protein 0.0033 0.0403 0.1212
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0812 0.0789
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0634 0.201
Wolbachia endosymbiont of Brugia malayi 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase 0.0066 0.0884 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0136 0.0111
Echinococcus granulosus cpg binding protein 0.003 0.0349 0.0324
Loa Loa (eye worm) hypothetical protein 0.0049 0.0634 0.2006
Mycobacterium ulcerans 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase 0.0213 0.3085 1
Schistosoma mansoni ferritin 0.0008 0.0029 0.0004
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0351 0.0326
Echinococcus multilocularis cpg binding protein 0.003 0.0349 0.0324
Brugia malayi Pre-SET motif family protein 0.0204 0.2959 1
Brugia malayi Pre-SET motif family protein 0.003 0.0351 0.1036
Schistosoma mansoni ferritin 0.0008 0.0029 0.0004
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0136 0.0297
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0325 0.0301
Echinococcus multilocularis microtubule associated protein 2 0.0676 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0351 0.1031
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0351 0.0326
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.2959 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0351 0.0326
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0136 0.0297
Brugia malayi CXXC zinc finger family protein 0.0028 0.0325 0.0948
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0634 0.2006
Mycobacterium tuberculosis 4-diphosphocytidyl-2C-methyl-D-erythritol synthase IspD (MEP cytidylyltransferase) (MCT) 0.0147 0.2106 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0136 0.0111
Echinococcus multilocularis expressed protein 0.0008 0.0029 0.0004
Plasmodium vivax 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, putative 0.0066 0.0884 1
Schistosoma mansoni hypothetical protein 0.0401 0.5888 0.5878
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0325 0.0943
Trichomonas vaginalis ferritin, putative 0.0008 0.0029 0.0085
Schistosoma mansoni hypothetical protein 0.0033 0.0403 0.0379
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0403 0.1217
Echinococcus multilocularis GPCR, family 2 0.0015 0.0136 0.0111
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0051 0.0026
Schistosoma mansoni ferritin light chain 0.0008 0.0029 0.0004
Toxoplasma gondii hypothetical protein 0.0066 0.0884 1
Schistosoma mansoni apoferritin-2 0.0008 0.0029 0.0004
Echinococcus granulosus GPCR family 2 0.0015 0.0136 0.0111
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0136 0.0291
Onchocerca volvulus 0.003 0.0351 0.0084
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0351 0.0326
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0351 0.0326
Loa Loa (eye worm) hypothetical protein 0.0015 0.0136 0.0291
Schistosoma mansoni ferritin 0.0008 0.0029 0.0004
Echinococcus granulosus ferritin 0.0008 0.0029 0.0004
Plasmodium falciparum 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, putative 0.0066 0.0884 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0136 0.0111
Schistosoma mansoni cpg binding protein 0.003 0.0349 0.0324
Schistosoma mansoni microtubule-associated protein tau 0.0676 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0136 0.0111
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0634 0.201
Schistosoma mansoni hypothetical protein 0.0015 0.0136 0.0111
Trichomonas vaginalis set domain proteins, putative 0.0233 0.3379 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0351 0.0326
Schistosoma mansoni ferritin 0.0008 0.0029 0.0004
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0136 0.0111
Schistosoma mansoni apoferritin-2 0.0008 0.0029 0.0004
Onchocerca volvulus 0.0233 0.3379 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0351 0.0326
Echinococcus multilocularis dnaJ subfamily B 0.0401 0.5888 0.5878
Schistosoma mansoni cpg binding protein 0.0028 0.0325 0.03
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0717 0.6866

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 9 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 10.87 % 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) = 12.93 % 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) = 13.46 % 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) = 44 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 97 % 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) = 6.82 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 9 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 44 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 97 % 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) = 6.06 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.876 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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