Detailed information for compound 332385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.346 | Formula: C20H16NO3+
  • H donors: 0 H acceptors: 1 LogP: 3.24 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC1=C(Oc2c([N+]3=C1CC=C3)cccc2)c1ccccc1
  • InChi: 1S/C20H16NO3/c1-14(22)23-20-17-11-7-13-21(17)16-10-5-6-12-18(16)24-19(20)15-8-3-2-4-9-15/h2-10,12-13H,11H2,1H3/q+1
  • InChiKey: IQKFLCCSMGPDED-UHFFFAOYSA-N  

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
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.0054 0.009
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.0028 0.0046
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0116 0.0735 0.068
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0298 0.2011 0.1994
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.0028 0.0046
Trypanosoma cruzi SUMO1/Ulp2, putative 0.0014 0.0022 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0187 0.0309
Brugia malayi hypothetical protein 0.0167 0.1097 0.5365
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0044 0.0277
Loa Loa (eye worm) hypothetical protein 0.0064 0.037 0.2322
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0044 0.0216
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0022 0.0118
Brugia malayi CXXC zinc finger family protein 0.0061 0.0351 0.1714
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0052 0.0284 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0106 0.0047
Plasmodium falciparum chorismate synthase 0.1435 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0106 0.0047
Plasmodium vivax sentrin-specific protease 1, putative 0.0052 0.0284 0.0263
Onchocerca volvulus 0.0061 0.0351 0.3195
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0044 0.0073
Loa Loa (eye worm) hypothetical protein 0.0166 0.1084 0.6796
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0106 1
Trichomonas vaginalis Sentrin-specific protease, putative 0.0014 0.0022 0.0118
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0106 0.0112
Loa Loa (eye worm) hypothetical protein 0.002 0.0059 0.0371
Echinococcus multilocularis sentrin specific protease 7 0.0014 0.0022 0.0036
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0182 0.1198 0.1178
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0182 0.1198 0.5
Plasmodium vivax chorismate synthase 0.1435 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.0179 0.6003
Loa Loa (eye worm) hypothetical protein 0.0014 0.0022 0.0136
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0106 0.0518
Schistosoma mansoni hypothetical protein 0.0017 0.0044 0.0073
Schistosoma mansoni cpg binding protein 0.0065 0.0375 0.0622
Schistosoma mansoni mixed-lineage leukemia protein mll 0.013 0.0832 0.1378
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0249 0.0413
Onchocerca volvulus 0.0026 0.0106 0.0965
Loa Loa (eye worm) CXXC zinc finger family protein 0.0061 0.0351 0.2198
Loa Loa (eye worm) histone methyltransferase 0.0019 0.0054 0.034
Mycobacterium ulcerans hypothetical protein 0.0026 0.0106 0.0047
Loa Loa (eye worm) hypothetical protein 0.002 0.0059 0.0371
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0249 0.0413
Trypanosoma cruzi cysteine peptidase, Clan CA, family C48, putative 0.0014 0.0022 0.5
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0014 0.0022 0.0036
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0106 0.0518
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0179 0.0297
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0044 0.0073
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.0028 0.0046
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0249 0.1218
Echinococcus multilocularis GPCR, family 2 0.0017 0.0044 0.0073
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0022 0.0118
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0014 0.0022 0.0036
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0022 0.0106
Loa Loa (eye worm) hypothetical protein 0.0026 0.0106 0.0664
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0249 0.0413
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0116 0.0735 0.1411
Plasmodium falciparum sentrin-specific protease 1 0.0052 0.0284 0.0226
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0052 0.0284 0.0263
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0179 0.0297
Loa Loa (eye worm) hypothetical protein 0.0038 0.0187 0.117
Loa Loa (eye worm) hypothetical protein 0.0166 0.1084 0.6796
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0182 0.1198 0.1145
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0106 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0022 0.0106
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0298 0.2011 0.1963
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.0059 0.0038
Chlamydia trachomatis dehyroquinate synthase 0.0116 0.0735 0.0715
Loa Loa (eye worm) hypothetical protein 0.0055 0.0309 0.1939
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0106 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0022 0.0118
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0309 0.1939
Loa Loa (eye worm) Ulp1 protease 0.0014 0.0022 0.0136
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0022 0.0118
Loa Loa (eye worm) Ulp1 protease 0.0014 0.0022 0.0136
Loa Loa (eye worm) hypothetical protein 0.002 0.0059 0.0371
Echinococcus granulosus cpg binding protein 0.0065 0.0375 0.0622
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.0028 0.0046
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0022 0.0118
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0106 0.3208
Schistosoma mansoni cpg binding protein 0.0065 0.0375 0.0622
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0022 0.0118
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0249 0.0413
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.0054 0.009
Entamoeba histolytica hypothetical protein 0.0037 0.0179 0.6003
Echinococcus granulosus sentrin specific protease 8 0.0014 0.0022 0.0036
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0022 0.0118
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0052 0.0284 0.047
Echinococcus multilocularis cpg binding protein 0.0065 0.0375 0.0622
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0708 0.4891 1
Toxoplasma gondii chorismate synthase, putative 0.1435 1 1
Trichomonas vaginalis sentrin/sumo-specific protease, senp8, putative 0.0014 0.0022 0.0118
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0106 0.0047
Echinococcus multilocularis muscleblind protein 1 0.0166 0.1084 0.1796
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0106 0.3208
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0249 0.0413
Loa Loa (eye worm) hypothetical protein 0.002 0.0059 0.0371
Brugia malayi Muscleblind-like protein 0.0166 0.1084 0.53
Echinococcus multilocularis sentrin specific protease 1 0.0052 0.0284 0.047
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0302 0.2045 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0182 0.1198 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0249 0.0413
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.011 0.0696 0.1153
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0298 0.2011 0.3981
Entamoeba histolytica hypothetical protein 0.0037 0.0179 0.6003
Echinococcus multilocularis muscleblind protein 0.0166 0.1084 0.1796
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0044 0.0073
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0022 0.0118
Trypanosoma cruzi hypothetical protein 0.0014 0.0022 0.5
Mycobacterium ulcerans chorismate synthase 0.1435 1 1
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0052 0.0257
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0106 1
Trypanosoma brucei SUMO1/Ulp2, putative 0.0014 0.0022 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.0821 0.5144
Echinococcus granulosus sentrin specific protease 7 0.0014 0.0022 0.0036
Entamoeba histolytica hypothetical protein 0.0037 0.0179 0.6003
Schistosoma mansoni hypothetical protein 0.0017 0.0044 0.0073
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0059 0.0016
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0708 0.4891 1
Schistosoma mansoni cpg binding protein 0.0061 0.0351 0.0581
Schistosoma mansoni hypothetical protein 0.0017 0.0044 0.0073
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0106 0.0047
Loa Loa (eye worm) hypothetical protein 0.0017 0.0044 0.0277
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0187 0.0912
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0059 0.0038
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0106 0.3208
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0116 0.0735 0.1411
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0106 0.0047
Loa Loa (eye worm) hypothetical protein 0.0026 0.0106 0.0664
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0022 0.0118
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0249 0.0413
Toxoplasma gondii histone lysine methyltransferase SET1 0.0116 0.0735 0.0715
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0106 0.0112
Schistosoma mansoni hypothetical protein 0.0037 0.0179 0.0297
Brugia malayi hypothetical protein 0.0037 0.0179 0.0876
Loa Loa (eye worm) hypothetical protein 0.0238 0.1595 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0309 0.1512
Onchocerca volvulus 0.0167 0.1097 1
Schistosoma mansoni hypothetical protein 0.0017 0.0044 0.0073
Mycobacterium leprae 3-dehydroquinate synthase AroB 0.0116 0.0735 0.1314
Echinococcus multilocularis dnaJ subfamily B 0.0871 0.6036 1
Schistosoma mansoni 3-dehydroquinate synthase 0.0116 0.0735 0.1217
Echinococcus granulosus GPCR family 2 0.0017 0.0044 0.0073
Giardia lamblia Sentrin specific protease, putative 0.0014 0.0022 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0044 0.0073
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0106 0.0518
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0022 0.0106
Schistosoma mansoni hypothetical protein 0.0871 0.6036 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0298 0.2011 0.1994
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0052 0.0284 0.1388
Loa Loa (eye worm) hypothetical protein 0.002 0.0059 0.0371
Loa Loa (eye worm) hypothetical protein 0.0167 0.1097 0.688
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0044 0.0216
Echinococcus granulosus sentrin specific protease 1 0.0052 0.0284 0.047
Echinococcus granulosus muscleblind protein 0.0166 0.1084 0.1796
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0106 0.0047
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0249 0.1562
Echinococcus multilocularis sentrin specific protease 8 0.0014 0.0022 0.0036
Loa Loa (eye worm) hypothetical protein 0.0052 0.0284 0.178
Onchocerca volvulus 0.0014 0.0022 0.0198
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0309 0.1512
Loa Loa (eye worm) hypothetical protein 0.0026 0.0106 0.0664
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0052 0.0284 0.047
Loa Loa (eye worm) hypothetical protein 0.0014 0.0022 0.0136
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0052 0.0284 1
Echinococcus granulosus dnaJ subfamily B 0.0871 0.6036 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0179 0.0297
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0028 0.0046

Activities

Activity type Activity value Assay description Source Reference
Apoptotic Activity (functional) = 0 % Percent apoptotic activity of compound in human acute myelocytic leukemia HL-60 cells at 10 uM for 16 h ChEMBL. 15974589
Apoptotic Activity (functional) = 0 % Percent apoptotic activity of compound in chronic myelogenous leukaemia K562 cells at 10 uM for 16 h ChEMBL. 15974589
Apoptotic Activity (functional) = 0 % Percent apoptotic activity of compound in human acute myelocytic leukemia HL-60 cells at 10 uM for 16 h ChEMBL. 15974589
Apoptotic Activity (functional) = 0 % Percent apoptotic activity of compound in chronic myelogenous leukaemia K562 cells at 10 uM for 16 h ChEMBL. 15974589

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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