Detailed information for compound 1104282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.34 | Formula: C17H16FN5O
  • H donors: 1 H acceptors: 3 LogP: 2.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNc1ccc2c3c1c(=O)c1cc(F)ccc1n3nn2)C
  • InChi: 1S/C17H16FN5O/c1-22(2)8-7-19-12-4-5-13-16-15(12)17(24)11-9-10(18)3-6-14(11)23(16)21-20-13/h3-6,9,19H,7-8H2,1-2H3
  • InChiKey: FHMKFFXXWVASCK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens NAD(P)H dehydrogenase, quinone 1 Starlite/ChEMBL References
Homo sapiens NAD(P)H dehydrogenase, quinone 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_138113 All targets in OG5_138113
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_138113 All targets in OG5_138113
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis NAD(P)H dehydrogenase, putative NAD(P)H dehydrogenase, quinone 2 231 aa 213 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.0805 0.2985
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.2696 1
Leishmania major trypanothione reductase 0.0048 0.0805 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Leishmania major hypothetical protein, conserved 0.0024 0.0205 0.2542
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.2696 1
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Schistosoma mansoni inositol monophosphatase 0.0036 0.0498 0.1423
Mycobacterium tuberculosis Probable reductase 0.0108 0.2382 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.2696 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0205 0.2542
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0765 0.9501
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Loa Loa (eye worm) inositol-1 0.0036 0.0498 0.4894
Schistosoma mansoni inositol monophosphatase 0.0036 0.0498 0.1423
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0805 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.2382 0.8837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0765 0.9501
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0048 0.0819 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0401 0.1489
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.012 0.269 0.269
Toxoplasma gondii thioredoxin reductase 0.0048 0.0805 1
Giardia lamblia NADPH oxidoreductase, putative 0.012 0.269 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0765 0.9501
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0498 0.6192
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Giardia lamblia NADPH oxidoreductase, putative 0.012 0.269 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0048 0.0819 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.012 0.269 0.269
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.2382 0.8837
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0498 0.6192
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0498 0.6192
Plasmodium falciparum thioredoxin reductase 0.0048 0.0805 1
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0108 0.2382 0.8634
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0498 0.0498
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.0048 0.0819 0.0819
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0498 0.6192
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0498 0.6192
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0205 0.2542
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0805 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0765 0.2184
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Entamoeba histolytica hypothetical protein 0.0048 0.0819 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0765 0.9331
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Brugia malayi hypothetical protein 0.0024 0.0205 0.2542
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Plasmodium vivax glutathione reductase, putative 0.0048 0.0805 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0498 0.6192
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Brugia malayi Thioredoxin reductase 0.0048 0.0805 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0805 1
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0205 0.2542
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.012 0.269 0.269
Giardia lamblia NADPH oxidoreductase, putative 0.012 0.269 1
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Brugia malayi glutathione reductase 0.0048 0.0805 1
Brugia malayi Inositol-1 0.0036 0.0498 0.6192
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0402 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0205 0.2542
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.2696 1
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0805 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.2382 0.8837
Plasmodium falciparum glutathione reductase 0.0048 0.0805 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0765 0.2184
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0805 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0205 0.2542
Treponema pallidum NADH oxidase 0.0016 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0765 0.2184
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0205 0.2542
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.2382 0.8837
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0819 0.0819
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0498 0.0498
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0205 0.2542
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Trypanosoma brucei trypanothione reductase 0.0048 0.0805 1
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.1444 0.1444
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0498 0.0498
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0498 1
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.2382 0.8837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0765 0.9501
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0498 1
Trichomonas vaginalis conserved hypothetical protein 0.012 0.269 0.269
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0498 0.6192
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0765 0.9501
Trichomonas vaginalis modulator of drug activity B, putative 0.0048 0.0819 0.0819
Loa Loa (eye worm) glutathione reductase 0.0048 0.0805 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 188 nM Inhibition of human recombinant NQO1 by spectrophotometry ChEMBL. 20036559
IC50 (binding) = 783 nM Inhibition of human recombinant NQO2 by spectrophotometry ChEMBL. 20036559
IC50 (functional) = 0.465 uM Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay ChEMBL. 20036559
IC50 (functional) = 1.2 uM Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay ChEMBL. 20036559

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20036559

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.

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