Detailed information for compound 2070789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.379 | Formula: C18H21N3O
  • H donors: 1 H acceptors: 2 LogP: 2.86 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1ncc(c1)c1ccccc1)NC(C1CC1)C1CC1
  • InChi: 1S/C18H21N3O/c22-17(20-18(14-6-7-14)15-8-9-15)12-21-11-16(10-19-21)13-4-2-1-3-5-13/h1-5,10-11,14-15,18H,6-9,12H2,(H,20,22)
  • InChiKey: NQEFXPGSXTWPPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Plasmodium falciparum glutathione reductase 0.0044 0.304 0.39
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0015 0.0742 0.0661
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0015 0.0742 0.2325
Brugia malayi 6-phosphofructokinase 0.0013 0.0557 0.0557
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0015 0.0742 0.0304
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0013 0.0557 0.1745
Loa Loa (eye worm) glutathione reductase 0.0044 0.304 0.304
Mycobacterium ulcerans 6-phosphofructokinase 0.0013 0.0557 0.4167
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0015 0.0742 0.08
Plasmodium vivax glutathione reductase, putative 0.0044 0.304 0.4388
Echinococcus granulosus transcription factor Dp 1 0.0011 0.0427 0.0275
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.002 0.1085 0.0869
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0015 0.0742 0.5551
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.002 0.1085 0.1053
Echinococcus multilocularis transcription factor Dp 1 0.0011 0.0427 0.0243
Chlamydia trachomatis endonuclease IV 0.0023 0.1336 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.002 0.1085 0.0869
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.002 0.1085 0.0869
Echinococcus multilocularis DNA topoisomerase 1 0.0089 0.6633 0.7884
Onchocerca volvulus 0.0009 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0131 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1336 0.1336
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0069 0.5002 0.5002
Brugia malayi follicle stimulating hormone receptor 0.0069 0.5002 0.5002
Plasmodium falciparum thioredoxin reductase 0.0044 0.304 0.39
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.002 0.1085 1
Trypanosoma brucei trypanothione reductase 0.0044 0.304 0.4086
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.002 0.1085 0.1081
Trichomonas vaginalis set domain proteins, putative 0.007 0.5126 1
Mycobacterium tuberculosis Probable reductase 0.0035 0.2295 0.7194
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0035 0.2295 0.7194
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.002 0.1085 0.0869
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0062 0.4446 0.4446
Mycobacterium tuberculosis Probable oxidoreductase 0.0046 0.319 1
Plasmodium vivax topoisomerase I, putative 0.0089 0.6633 1
Schistosoma mansoni DNA topoisomerase type I 0.0089 0.6633 1
Onchocerca volvulus 0.007 0.5126 0.5126
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0742 0.0304
Giardia lamblia NADH oxidase lateral transfer candidate 0.0015 0.0742 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0035 0.2295 0.7194
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0011 0.0418 0.0418
Loa Loa (eye worm) phosphofructokinase 0.0013 0.0557 0.0557
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0046 0.319 1
Mycobacterium ulcerans endonuclease IV 0.0023 0.1336 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0015 0.0742 0.0304
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0015 0.0742 0.0304
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0089 0.6633 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0013 0.0557 0.0557
Schistosoma mansoni DNA topoisomerase type I 0.0089 0.6633 1
Echinococcus multilocularis expressed protein 0.0111 0.8352 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.002 0.1085 0.1336
Onchocerca volvulus 0.0131 1 1
Brugia malayi DNA topoisomerase I 0.0089 0.6633 0.6633
Brugia malayi phosphofructokinase 0.0013 0.0557 0.0557
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0015 0.0742 0.0304
Echinococcus granulosus thioredoxin glutathione reductase 0.0044 0.304 0.3481
Plasmodium vivax apurinic/apyrimidinic endonuclease Apn1, putative 0.0023 0.1336 0.1728
Mycobacterium tuberculosis Probable dehydrogenase 0.0035 0.2295 0.7194
Brugia malayi Pre-SET motif family protein 0.0062 0.4446 0.4446
Brugia malayi glutathione reductase 0.0044 0.304 0.304
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0742 0.0304
Loa Loa (eye worm) hypothetical protein 0.0131 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0742 0.5
Brugia malayi Thioredoxin reductase 0.0044 0.304 0.304
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0035 0.2295 0.7194
Echinococcus granulosus expressed protein 0.0111 0.8352 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.002 0.1085 0.1085
Schistosoma mansoni hypothetical protein 0.0015 0.0747 0.0808
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0015 0.0742 0.5551
Plasmodium falciparum apurinic/apyrimidinic endonuclease Apn1, putative 0.0023 0.1336 0.1009
Echinococcus granulosus 6 phosphofructokinase 0.0013 0.0557 0.0434
Leishmania major DNA topoisomerase IB, large subunit 0.0089 0.6633 1
Trypanosoma cruzi trypanothione reductase, putative 0.0015 0.0742 0.0304
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0742 0.0304
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0015 0.0742 0.0304
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.002 0.1085 0.1085
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0013 0.0557 0.1745
Toxoplasma gondii thioredoxin reductase 0.0044 0.304 0.4388
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0015 0.0742 0.0304
Echinococcus granulosus histone lysine methyltransferase setb 0.0009 0.0229 0.0032
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0046 0.319 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0015 0.0742 0.0304
Plasmodium falciparum topoisomerase I 0.0089 0.6633 1
Brugia malayi Pre-SET motif family protein 0.0009 0.0229 0.0229
Schistosoma mansoni DNA topoisomerase type I 0.0089 0.6633 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0015 0.0742 0.0742
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0044 0.304 0.9528
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0742 0.0304
Schistosoma mansoni 6-phosphofructokinase 0.0013 0.0557 0.0511
Echinococcus multilocularis 6 phosphofructokinase 0.0013 0.0557 0.0403
Leishmania major trypanothione reductase 0.0044 0.304 0.4086
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0011 0.0418 0.0418
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0015 0.0742 0.0631
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0046 0.319 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0742 0.5
Toxoplasma gondii endonuclease IV APN 0.0023 0.1336 0.1728
Brugia malayi 6-phosphofructokinase 0.0013 0.0557 0.0557
Loa Loa (eye worm) 6-phosphofructokinase 0.0013 0.0557 0.0557
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0015 0.0742 0.5551
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0089 0.6633 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0742 0.0304
Treponema pallidum NADH oxidase 0.0015 0.0742 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0015 0.0742 0.08
Trypanosoma cruzi trypanothione reductase, putative 0.0044 0.304 0.4086
Trichomonas vaginalis mercuric reductase, putative 0.0015 0.0742 0.0405
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0015 0.0742 0.08
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0015 0.0742 0.0304
Plasmodium vivax thioredoxin reductase, putative 0.0044 0.304 0.4388
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0035 0.2295 0.7194
Mycobacterium leprae PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE) 0.0023 0.1336 0.4189
Loa Loa (eye worm) runx1 0.0016 0.0837 0.0837
Toxoplasma gondii DNA topoisomerase I, putative 0.0089 0.6633 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0015 0.0742 0.0304
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0015 0.0742 0.08
Echinococcus granulosus DNA topoisomerase 1 0.0089 0.6633 0.789
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) 0.0023 0.1336 0.4189
Loa Loa (eye worm) DNA topoisomerase I 0.0089 0.6633 0.6633
Schistosoma mansoni 6-phosphofructokinase 0.0013 0.0557 0.0511
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0035 0.2295 0.7194
Loa Loa (eye worm) thioredoxin reductase 0.0044 0.304 0.304
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0015 0.0742 0.0304
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase 0.0023 0.1336 0.1336
Echinococcus multilocularis Protein lozenge 0.0016 0.0837 0.0749
Loa Loa (eye worm) hypothetical protein 0.0009 0.0229 0.0229
Schistosoma mansoni lozenge 0.0016 0.0837 0.095
Toxoplasma gondii NADPH-glutathione reductase 0.0015 0.0742 0.08
Trichomonas vaginalis glutathione reductase, putative 0.0015 0.0742 0.0405
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0742 0.0304
Echinococcus multilocularis thioredoxin glutathione reductase 0.0044 0.304 0.346

Activities

No activities found for this compound.

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.