Detailed information for compound 328265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.857 | Formula: C20H19ClN6O
  • H donors: 1 H acceptors: 3 LogP: 4.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1Nc1nc2ccc(nc2n2c1cnc2)N1CCOCC1)Cl
  • InChi: 1S/C20H19ClN6O/c1-13-3-2-4-14(21)18(13)25-19-16-11-22-12-27(16)20-15(23-19)5-6-17(24-20)26-7-9-28-10-8-26/h2-6,11-12H,7-10H2,1H3,(H,23,25)
  • InChiKey: DJXLBUYCYJCWHY-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
Entamoeba histolytica type A flavoprotein, putative 0.0021 0.0276 0.5
Brugia malayi FAD binding domain containing protein 0.0055 0.2077 1
Entamoeba histolytica type A flavoprotein, putative 0.0021 0.0276 0.5
Echinococcus multilocularis sodium channel protein 0.0058 0.2224 0.2157
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0055 0.2077 1
Brugia malayi Cache domain containing protein 0.0041 0.1343 0.6417
Leishmania major cytochrome P450 reductase, putative 0.0049 0.1745 0.7762
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0021 0.0276 0.0957
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0055 0.2077 1
Leishmania major hypothetical protein, conserved 0.0021 0.0276 0.0892
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0055 0.2077 0.9312
Schistosoma mansoni acetyl-CoA carboxylase 0.0046 0.1589 0.4043
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0021 0.0276 0.0957
Giardia lamblia Hypothetical protein 0.0049 0.1745 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0094 0.409 0.4039
Schistosoma mansoni diflavin oxidoreductase 0.0027 0.0607 0.1501
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0055 0.2077 0.2009
Trypanosoma cruzi p450 reductase, putative 0.0055 0.2077 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0024 0.0429 0.196
Schistosoma mansoni NADPH flavin oxidoreductase 0.0028 0.063 0.1559
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0055 0.2077 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.2077 1
Schistosoma mansoni pyruvate carboxylase 0.0018 0.0085 0.0149
Loa Loa (eye worm) FAD binding domain-containing protein 0.0034 0.0961 0.4555
Chlamydia trachomatis sulfite reductase 0.0034 0.0961 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0055 0.2077 0.2009
Trypanosoma brucei acetyl-CoA carboxylase 0.0046 0.1589 0.7548
Toxoplasma gondii flavodoxin domain-containing protein 0.0027 0.0607 0.3474
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0024 0.0429 0.196
Echinococcus multilocularis methionine synthase reductase 0.0034 0.0961 0.0884
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0046 0.1589 1
Entamoeba histolytica type A flavoprotein, putative 0.0021 0.0276 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0049 0.1745 0.8159
Trichomonas vaginalis sulfite reductase, putative 0.0055 0.2077 1
Leishmania major acetyl-CoA carboxylase, putative 0.0046 0.1589 0.7029
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0021 0.0276 0.0957
Leishmania major p450 reductase, putative 0.0055 0.2077 0.9312
Loa Loa (eye worm) hypothetical protein 0.0024 0.0429 0.196
Plasmodium falciparum nitric oxide synthase, putative 0.0055 0.2077 1
Schistosoma mansoni hypothetical protein 0.0048 0.1706 0.4348
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0055 0.2077 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0055 0.2077 1
Echinococcus granulosus methionine synthase reductase 0.0034 0.0961 0.0884
Giardia lamblia Nitric oxide synthase, inducible 0.0049 0.1745 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0021 0.0276 0.5
Loa Loa (eye worm) flavodoxin family protein 0.0021 0.0276 0.1211
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0206 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0021 0.0276 0.0957
Entamoeba histolytica type A flavoprotein, putative 0.0021 0.0276 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.0044 0.1503 0.7202
Schistosoma mansoni serine-rich repeat protein 0.0048 0.1706 0.4348
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.009 0.3889 1
Treponema pallidum flavodoxin 0.0021 0.0276 0.5
Brugia malayi flavodoxin family protein 0.0021 0.0276 0.1211
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0058 0.2224 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0018 0.0085 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0094 0.409 0.4039
Schistosoma mansoni cytochrome P450 reductase 0.0055 0.2077 0.5307
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0044 0.1503 0.7202
Loa Loa (eye worm) hypothetical protein 0.0041 0.1343 0.6417
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0055 0.2077 1
Echinococcus granulosus sodium channel protein 0.0058 0.2224 0.2157
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0018 0.0085 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0046 0.1589 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0018 0.0085 0.0149
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0049 0.1745 0.8159
Brugia malayi FAD binding domain containing protein 0.0034 0.0961 0.4555
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0055 0.2077 0.2009
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0033 0.0917 0.3563
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0018 0.0085 0.0149
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0055 0.2077 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0055 0.2077 0.2009
Trypanosoma cruzi acetyl-CoA carboxylase 0.0029 0.0664 0.2904
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0034 0.0961 0.2418
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0033 0.0917 0.3563
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0055 0.2077 1
Brugia malayi flavodoxin family protein 0.0055 0.2077 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0055 0.2077 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0045 0.1544 0.3927
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0024 0.0429 0.196
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0018 0.0085 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0046 0.1589 0.1516
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0058 0.2224 0.2157
Toxoplasma gondii flavodoxin domain-containing protein 0.0027 0.0607 0.3474
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0018 0.0085 0.5
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0046 0.1589 0.1516
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0055 0.2077 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Inhibition of recombinant p56 Lck tyrosine kinase expressed in insect cells ChEMBL. 15317463
IC50 (functional) = 1900 nM Inhibition of Human PBL (T cell) proliferation ChEMBL. 15317463

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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