Detailed information for compound 1599184

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.69 | Formula: C13H11ClN2O4
  • H donors: 1 H acceptors: 3 LogP: 2.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1nc2cc(N)cc(c2c(c1)C(=O)OC)Cl
  • InChi: 1S/C13H11ClN2O4/c1-19-12(17)7-5-10(13(18)20-2)16-9-4-6(15)3-8(14)11(7)9/h3-5H,15H2,1-2H3
  • InChiKey: UIJFRMHHLNFUJG-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 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
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
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
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

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
Schistosoma mansoni tubulin subunit beta 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Giardia lamblia Beta tubulin 0.0084 0.813 0.813
Leishmania major beta tubulin 0.0084 0.813 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Leishmania major beta tubulin 0.0084 0.813 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0084 0.813 1
Plasmodium vivax tubulin beta chain, putative 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 1 1
Echinococcus multilocularis tubulin subunit beta 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Leishmania major beta tubulin 0.0084 0.813 1
Giardia lamblia Beta tubulin 0.0084 0.813 0.813
Leishmania major beta tubulin 0.0084 0.813 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0084 0.813 1
Trypanosoma brucei beta tubulin 0.0084 0.813 1
Loa Loa (eye worm) BEN-1 protein 0.0084 0.813 1
Loa Loa (eye worm) tubulin beta chain 0.0084 0.813 1
Echinococcus granulosus Tubulin beta 2C chain 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Schistosoma mansoni tubulin subunit beta 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Echinococcus granulosus Tubulin beta 2C chain 0.0084 0.813 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0084 0.813 0.813
Leishmania major beta tubulin 0.0084 0.813 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0084 0.813 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Toxoplasma gondii beta-tubulin, putative 0.0084 0.813 1
Toxoplasma gondii beta-1 tubulin, putative 0.0084 0.813 1
Echinococcus granulosus tubulin subunit beta 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Loa Loa (eye worm) beta-tubulin 0.0084 0.813 1
Echinococcus multilocularis beta tubulin 0.0084 0.813 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0084 0.813 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Echinococcus granulosus Tubulin beta 2C chain 0.0084 0.813 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0084 0.813 1
Trichomonas vaginalis tubulin, putative 0.0084 0.813 0.813
Leishmania major beta tubulin 0.0084 0.813 1
Echinococcus multilocularis beta tubulin 0.0084 0.813 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0084 0.813 0.813
Brugia malayi beta-tubulin, identical 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Entamoeba histolytica tubulin family protein 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Giardia lamblia Beta tubulin 0.0084 0.813 0.813
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.6208 0.6208
Echinococcus granulosus Tubulin beta 2C chain 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trypanosoma brucei beta tubulin 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0084 0.813 0.813
Schistosoma mansoni tubulin subunit beta 0.0084 0.813 1
Schistosoma mansoni tubulin subunit beta 0.0084 0.813 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0084 0.813 0.813
Entamoeba histolytica tubulin family protein 0.0084 0.813 1
Schistosoma mansoni tubulin subunit beta 0.0084 0.813 1
Toxoplasma gondii beta tubulin 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Echinococcus multilocularis tubulin beta 1 chain 0.0084 0.813 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0084 0.813 1
Brugia malayi Tubulin beta-1 chain 0.0084 0.813 1
Echinococcus granulosus beta tubulin 0.0084 0.813 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1
Trypanosoma brucei beta tubulin 0.0084 0.813 1
Echinococcus granulosus Tubulin beta 2C chain 0.0084 0.813 1
Loa Loa (eye worm) BEN-1 protein 0.0084 0.813 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 1 1
Leishmania major beta tubulin 0.0084 0.813 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0084 0.813 1
Trichomonas vaginalis tubulin beta chain, putative 0.0084 0.813 0.813
Leishmania major beta tubulin 0.0084 0.813 1
Plasmodium falciparum tubulin beta chain 0.0084 0.813 1
Trypanosoma brucei beta tubulin 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Schistosoma mansoni tubulin subunit beta 0.0084 0.813 1
Leishmania major beta tubulin 0.0084 0.813 1
Trypanosoma cruzi beta tubulin, putative 0.0084 0.813 1
Echinococcus granulosus beta tubulin 0.0084 0.813 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 101.7 % Cytotoxicity against human UACC62 cells assessed as cell growth at 10 uM ChEMBL. 22206487
Activity (ADMET) = 102.78 % Cytotoxicity against human SN12C cells assessed as cell growth at 10 uM ChEMBL. 22206487
Activity (ADMET) = 105.75 % Cytotoxicity against human MCF7 cells assessed as cell growth at 10 uM ChEMBL. 22206487
Activity (ADMET) = 106.32 % Cytotoxicity against human OVCAR3 cells assessed as cell growth at 10 uM ChEMBL. 22206487
Activity (ADMET) = 108.11 % Cytotoxicity against human DU145 cells assessed as cell growth at 10 uM ChEMBL. 22206487
Activity (ADMET) = 108.2 % Cytotoxicity against human HCT116 cells assessed as cell growth at 10 uM ChEMBL. 22206487
Activity (ADMET) = 108.99 % Cytotoxicity against human HOP62 cells assessed as cell growth at 10 uM ChEMBL. 22206487
Activity (ADMET) = 117.31 % Cytotoxicity against human SF539 cells assessed as cell growth at 10 uM ChEMBL. 22206487
IC50 (binding) = 3.3 uM Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay ChEMBL. 22206487
Imax (binding) = 87.9 % Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay relative to control ChEMBL. 22206487

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.

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