Detailed information for compound 1769319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.408 | Formula: C21H19N5O2
  • H donors: 0 H acceptors: 2 LogP: 3.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)c1nn(C)c2c(n1)c(=O)n(c(=O)n2)Cc1ccccc1
  • InChi: 1S/C21H19N5O2/c1-3-14-9-11-16(12-10-14)18-22-17-19(25(2)24-18)23-21(28)26(20(17)27)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
  • InChiKey: XMHOQMWWBQSINS-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 tyrosyl-DNA phosphodiesterase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis traf and tnf receptor associated protein Get druggable targets OG5_131766 All targets in OG5_131766
Echinococcus granulosus traf and tnf receptor associated protein Get druggable targets OG5_131766 All targets in OG5_131766
Neospora caninum endonuclease/exonuclease/phosphatase domain- containing protein, putative Get druggable targets OG5_131766 All targets in OG5_131766
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase Get druggable targets OG5_131766 All targets in OG5_131766
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein Get druggable targets OG5_131766 All targets in OG5_131766
Toxoplasma gondii endonuclease/exonuclease/phosphatase family protein Get druggable targets OG5_131766 All targets in OG5_131766
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei KREX1 tyrosyl-DNA phosphodiesterase 2 362 aa 321 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum alginate O-acetylation protein (algI) 0.0492 0.1044 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.2929 1 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0492 0.1044 0.1024
Loa Loa (eye worm) MBOAT family protein 0.0492 0.1044 0.1034
Brugia malayi MBOAT family protein 0.0492 0.1044 0.1024
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.2929 1 1
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.2929 1 1
Leishmania major glycerol uptake protein, putative 0.0492 0.1044 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0492 0.1044 0.1024
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.2929 1 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0492 0.1044 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0492 0.1044 0.5
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0492 0.1044 0.1024
Trypanosoma brucei glycerol uptake protein, putative 0.0492 0.1044 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0492 0.1044 0.1024
Loa Loa (eye worm) hhat protein 0.0492 0.1044 0.1034
Trypanosoma cruzi glycerol uptake protein, putative 0.0492 0.1044 0.5
Leishmania major glycerol uptake protein, putative 0.0492 0.1044 0.5
Brugia malayi Hhat protein 0.0492 0.1044 0.1024
Echinococcus granulosus o acyltransferase membrane bound domain 0.0492 0.1044 0.1024
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0492 0.1044 0.1024
Trichomonas vaginalis conserved hypothetical protein 0.0492 0.1044 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0492 0.1044 0.5
Leishmania major glycerol uptake protein, putative 0.0492 0.1044 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0492 0.1044 0.1024
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0492 0.1044 0.5
Loa Loa (eye worm) MBOAT family protein 0.0492 0.1044 0.1034
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0492 0.1044 0.5
Entamoeba histolytica vacuolar protein sorting 26 0.0492 0.1044 0.5
Trypanosoma cruzi GUP1, putative 0.0492 0.1044 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0492 0.1044 0.5
Loa Loa (eye worm) hypothetical protein 0.0492 0.1044 0.1034
Leishmania major glycerol uptake protein, putative 0.0492 0.1044 0.5
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0492 0.1044 0.1034
Loa Loa (eye worm) diacylglycerol acyltransferase 0.2929 1 1
Brugia malayi MBOAT family protein 0.0492 0.1044 0.1024
Trypanosoma cruzi glycerol uptake protein, putative 0.0492 0.1044 0.5
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0492 0.1044 0.1024
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0492 0.1044 0.1024
Loa Loa (eye worm) hypothetical protein 0.0492 0.1044 0.1034
Toxoplasma gondii hypothetical protein 0.0492 0.1044 0.1044
Echinococcus granulosus o acyltransferase membrane bound domain 0.0492 0.1044 0.1024
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.2929 1 1
Trypanosoma cruzi GUP1, putative 0.0492 0.1044 0.5
Loa Loa (eye worm) hypothetical protein 0.0492 0.1044 0.1034
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0492 0.1044 0.1024
Entamoeba histolytica hypothetical protein 0.0492 0.1044 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.2929 1 1
Onchocerca volvulus 0.0492 0.1044 0.5
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0492 0.1044 0.1024
Brugia malayi MBOAT family protein 0.0492 0.1044 0.1024
Loa Loa (eye worm) MBOAT family protein 0.0492 0.1044 0.1034
Loa Loa (eye worm) hhat protein 0.0492 0.1044 0.1034
Echinococcus granulosus o acyltransferase membrane bound domain 0.0492 0.1044 0.1024
Echinococcus granulosus sterol O acyltransferase 1 0.0492 0.1044 0.1024
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0492 0.1044 0.1024
Trichomonas vaginalis porcupine, putative 0.0492 0.1044 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0492 0.1044 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0492 0.1044 0.1024
Leishmania major glycerol uptake protein, putative 0.0492 0.1044 0.5
Loa Loa (eye worm) hypothetical protein 0.0492 0.1044 0.1034
Trichomonas vaginalis transmembrane protein nessy, putative 0.0492 0.1044 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0492 0.1044 0.5
Loa Loa (eye worm) hypothetical protein 0.2437 0.8191 0.8189
Brugia malayi MBOAT family protein 0.0492 0.1044 0.1024
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.2929 1 0.5
Brugia malayi MBOAT family protein 0.0492 0.1044 0.1024
Leishmania major hypothetical protein, conserved 0.0492 0.1044 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.7 uM Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins ChEMBL. 23859074
IC50 (ADMET) Inhibition of CYP2D6 (unknown origin) ChEMBL. 23859074
IC50 (ADMET) Inhibition of CYP2C19 (unknown origin) ChEMBL. 23859074
IC50 (ADMET) Inhibition of CYP3A4 (unknown origin) ChEMBL. 23859074
IC50 (ADMET) Inhibition of CYP2C9 (unknown origin) ChEMBL. 23859074
IC50 (ADMET) Inhibition of CYP1A2 (unknown origin) ChEMBL. 23859074
IC50 (binding) > 200 uM Inhibition of APE-1 (unknown origin) using double-stranded AP-site containing DNA as substrate after 30 mins by fluorescence assay ChEMBL. 23859074
Imax (binding) = 75 % Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins ChEMBL. 23859074
Inhibition (binding) < 30 % Inhibition of TDP1 (unknown origin) using double-stranded AP-site containing DNA as substrate at 100 uM after 30 mins by fluorescence assay relative to control ChEMBL. 23859074
permeability (ADMET) = 0.7 ucm/s Permeability across apical to basolateral side in human Caco2 cells ChEMBL. 23859074

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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