Detailed information for compound 1194101

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.391 | Formula: C21H18N4O5
  • H donors: 1 H acceptors: 5 LogP: 1.72 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1Nc1cc(=O)c2c(c1=O)c(C)nc1c2c(=O)n(C)c(=O)n1C
  • InChi: 1S/C21H18N4O5/c1-10-15-16(17-19(22-10)24(2)21(29)25(3)20(17)28)13(26)9-12(18(15)27)23-11-7-5-6-8-14(11)30-4/h5-9,23H,1-4H3
  • InChiKey: QAZHJBYNKPCWRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Onchocerca volvulus 0.0041 0.0351 1
Mycobacterium leprae Probable lipase LipE 0.0041 0.0351 0.5
Giardia lamblia Kinesin-5 0.0052 0.0493 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0668 0.3838
Schistosoma mansoni biogenic amine (5HT) receptor 0.075 0.9527 0.9527
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0351 0.093
Brugia malayi beta-lactamase family protein 0.0041 0.0351 0.2015
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0668 0.0668
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.1581 0.4192
Echinococcus multilocularis biogenic amine (5HT) receptor 0.075 0.9527 0.9527
Plasmodium vivax kinesin-5 0.0052 0.0493 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0427 0.2455
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0061 0.0122
Loa Loa (eye worm) hypothetical protein 0.0041 0.0351 0.093
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0668 1
Schistosoma mansoni importin beta-1 0.0029 0.019 0.019
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0061 0.0825
Echinococcus multilocularis microtubule associated protein 2 0.0787 1 1
Echinococcus granulosus neuropeptide s receptor 0.047 0.5905 0.5905
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0022 0.0128
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0351 0.1029
Echinococcus granulosus biogenic amine 5HT receptor 0.075 0.9527 0.9527
Schistosoma mansoni hypothetical protein 0.0305 0.377 0.377
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0022 0.0022
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.019 0.259
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0092 0.1076
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0351 0.0351
Echinococcus granulosus neuropeptide receptor A26 0.047 0.5905 0.5905
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0351 0.0351
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0022 0.0022
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0022 0.0022
Schistosoma mansoni hypothetical protein 0.0047 0.0427 0.0427
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.1581 0.4192
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.012 0.2017
Echinococcus multilocularis importin subunit beta 1 0.0029 0.019 0.019
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0092 0.1076
Loa Loa (eye worm) beta-lactamase 0.0041 0.0351 0.093
Schistosoma mansoni hypothetical protein 0.0047 0.0427 0.0427
Brugia malayi Calcitonin receptor-like protein seb-1 0.0148 0.174 1
Schistosoma mansoni ap endonuclease 0.0019 0.0061 0.0061
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0351 0.0351
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0262 0.3213 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0022 0.0022
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0092 0.0709
Echinococcus granulosus kinesin family 1 0.0401 0.5006 0.5006
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.1133 0.6508
Mycobacterium tuberculosis Conserved protein 0.0041 0.0351 0.1029
Brugia malayi Kinesin motor domain containing protein 0.0052 0.0493 0.2834
Brugia malayi MH2 domain containing protein 0.0136 0.1581 0.9083
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0061 0.0602
Loa Loa (eye worm) hypothetical protein 0.0148 0.174 0.4616
Plasmodium falciparum kinesin-5 0.0052 0.0493 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0022 0.0022
Onchocerca volvulus 0.0041 0.0351 1
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0351 0.1029
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0668 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0148 0.174 0.4616
Schistosoma mansoni kinesin eg-5 0.0052 0.0493 0.0493
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0092 0.0244
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0148 0.174 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0427 0.0427
Schistosoma mansoni microtubule-associated protein tau 0.0787 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0061 0.0162
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0061 0.0352
Schistosoma mansoni ran 0.0021 0.0092 0.0092
Leishmania major importin beta-1 subunit, putative 0.0023 0.012 0.1506
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0092 0.0092
Echinococcus multilocularis neuropeptide receptor A26 0.047 0.5905 0.5905
Onchocerca volvulus 0.0041 0.0351 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0427 0.0427
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0427 0.0427
Entamoeba histolytica hypothetical protein 0.0023 0.012 0.0962
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0351 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0092 0.0092
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0351 0.1029
Loa Loa (eye worm) hypothetical protein 0.0041 0.0351 0.093
Toxoplasma gondii exonuclease III APE 0.0019 0.0061 0.0825
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.012 0.2017
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0668 0.1772
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0351 0.1029
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.019 0.259
Plasmodium falciparum importin beta, putative 0.0029 0.019 0.3551
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0668 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0351 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.019 0.019
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0351 0.2015
Mycobacterium ulcerans beta-lactamase 0.0041 0.0351 1
Entamoeba histolytica kinesin, putative 0.0052 0.0493 0.712
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0022 0.0022
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0668 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0351 0.5084
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0092 0.1476
Mycobacterium tuberculosis Conserved protein 0.0041 0.0351 0.1029
Loa Loa (eye worm) hypothetical protein 0.0041 0.0351 0.093
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0351 1
Leishmania major GTP-binding protein, putative 0.0021 0.0092 0.1076
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0092 0.1476
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0351 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0061 0.0602
Schistosoma mansoni hypothetical protein 0.0047 0.0427 0.0427
Mycobacterium tuberculosis Conserved protein 0.0041 0.0351 0.1029
Brugia malayi RNA, U transporter 1 0.0081 0.0872 0.501
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0092 0.1476
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 0.377 1
Schistosoma mansoni hypothetical protein 0.0047 0.0427 0.0427
Brugia malayi Importin beta-1 subunit 0.0029 0.019 0.1089
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0061 0.0061
Echinococcus granulosus GPCR family 2 0.0047 0.0427 0.0427
Brugia malayi beta-lactamase 0.0041 0.0351 0.2015
Echinococcus granulosus snurportin 1 0.0305 0.377 0.377
Echinococcus multilocularis neuropeptide s receptor 0.047 0.5905 0.5905
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0351 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0427 0.1133
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0427 0.2455
Mycobacterium ulcerans lipase LipD 0.0041 0.0351 1
Trichomonas vaginalis esterase, putative 0.0041 0.0351 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.0668 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0061 0.0602
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0351 0.1029
Schistosoma mansoni ran 0.0021 0.0092 0.0092
Entamoeba histolytica Ran family GTPase 0.0021 0.0092 0.0505
Mycobacterium ulcerans hypothetical protein 0.0041 0.0351 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0052 0.0493 1
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0351 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0351 0.0351
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0061 0.0825
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0351 0.5084
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0022 0.0022
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0351 0.1029
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0092 0.0528
Echinococcus multilocularis kinesin family 1 0.0401 0.5006 0.5006
Plasmodium vivax importin-beta 2, putative 0.0029 0.019 0.3551
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0061 0.0061
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.019 0.3551
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0427 0.0427
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0351 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0351 0.093
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0022 0.0059
Loa Loa (eye worm) hypothetical protein 0.0101 0.1133 0.3004
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0061 0.0602
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0061 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0668 0.0668
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0351 0.6972
Trichomonas vaginalis ran, putative 0.0021 0.0092 0.1059
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.012 0.1506
Loa Loa (eye worm) hypothetical protein 0.0029 0.019 0.0503
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0351 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.0022 0.0128
Toxoplasma gondii ABC1 family protein 0.0041 0.0351 0.6972
Loa Loa (eye worm) kinesin-like protein KLP2 0.0052 0.0493 0.1308
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0092 0.1076
Schistosoma mansoni amine GPCR 0.0337 0.4175 0.4175
Schistosoma mansoni hypothetical protein 0.0101 0.1133 0.1133
Leishmania major hypothetical protein, conserved 0.0041 0.0351 0.5084
Echinococcus multilocularis snurportin 1 0.0305 0.377 0.377
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0351 0.5084
Trichomonas vaginalis importin beta-1, putative 0.0023 0.012 0.2017
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0311 0.0311
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0668 0.0668
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0427 0.1133
Loa Loa (eye worm) hypothetical protein 0.0041 0.0351 0.093
Schistosoma mansoni hypothetical protein 0.0349 0.4332 0.4332
Brugia malayi beta-lactamase family protein 0.0041 0.0351 0.2015
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0351 0.1029
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0061 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0311 0.0311
Schistosoma mansoni ap endonuclease 0.0019 0.0061 0.0061
Echinococcus multilocularis GPCR, family 2 0.0047 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0041 0.0351 0.093

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 100 uM Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay ChEMBL. 20828890
IC50 (functional) > 100 uM Cytotoxicity against human AGS cells after 72 hrs by MTT assay ChEMBL. 20828890
IC50 (functional) > 100 uM Cytotoxicity against human SKMES1 cells after 72 hrs by MTT assay ChEMBL. 20828890
IC50 (functional) > 100 uM Cytotoxicity against human J82 cells after 72 hrs by MTT assay ChEMBL. 20828890
IC50 (functional) > 100 uM Cytotoxicity against human HL-60(TB) cells after 72 hrs by MTT assay ChEMBL. 20828890

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.

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