Detailed information for compound 1141033

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.414 | Formula: C20H22N4O3
  • H donors: 2 H acceptors: 3 LogP: 3.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(=O)c1c3n2c(C)nc3ccc1NCC[N+](C)(C)[O-]
  • InChi: 1S/C20H22N4O3/c1-12-22-16-7-6-15(21-9-10-24(2,3)26)18-19(16)23(12)17-8-5-13(27-4)11-14(17)20(18)25/h5-8,11,21H,9-10H2,1-4H3
  • InChiKey: LOFMCZTVGPXDFK-UHFFFAOYSA-N  

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 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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_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 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
Giardia lamblia NADPH oxidoreductase, putative 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 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

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
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.1326 0.4214
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0121 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.2829 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Schistosoma mansoni aldehyde dehydrogenase 0.0121 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.2829 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.4961 0.6669
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 0.7438 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 0.7438 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.2829 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2829 0.3803
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0121 1 0.5
Trypanosoma brucei protein kinase, putative 0.0051 0.2829 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2829 0.3803
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 0.7438 1
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0024 0 0.5
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0024 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0037 0.1326 0.4214
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2829 0.3803
Entamoeba histolytica hypothetical protein 0.0024 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.2829 0.1732
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.2829 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.2829 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.1326 0.4214
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 0.7438 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.2829 0.1732
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0121 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0121 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Schistosoma mansoni aldehyde dehydrogenase 0.0121 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2829 0.3803
Brugia malayi MAP kinase sur-1 0.0051 0.2829 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 0.7438 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.2829 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.7438 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 0.7438 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 11.4 nM Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay ChEMBL. 21859103
IC50 (ADMET) = 58.2 nM Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay ChEMBL. 21859103
IC50 (binding) = 73 nM Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry ChEMBL. 21859103

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21859103

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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