Detailed information for compound 1083379

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.29 | Formula: C16H11N5O3
  • H donors: 3 H acceptors: 3 LogP: 1.53 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cccc2c1nc([nH]2)c1ccc(cc1)c1noc(=O)[nH]1
  • InChi: 1S/C16H11N5O3/c17-13(22)10-2-1-3-11-12(10)19-14(18-11)8-4-6-9(7-5-8)15-20-16(23)24-21-15/h1-7H,(H2,17,22)(H,18,19)(H,20,21,23)
  • InChiKey: HDKPPPCFAUNASD-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 poly (ADP-ribose) polymerase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly adp ribose polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (adp ribose) polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei poly(adp-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) poly(ADP-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
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
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0047 0.0104 0.0402
Mycobacterium tuberculosis Probable lipase LipD 0.0113 0.0348 0.1347
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0047 0.0104 0.2645
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0102 0.1673
Leishmania major ecotin, putative 0.0047 0.0104 0.2645
Mycobacterium ulcerans lipase LipD 0.0113 0.0348 1
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0047 0.0104 0.0402
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0047 0.0104 0.2645
Trichomonas vaginalis Esterase, putative 0.0047 0.0104 0.1726
Brugia malayi chromobox protein homolog 3 0.0046 0.0102 0.1378
Mycobacterium ulcerans lipase LipU 0.0047 0.0104 0.2904
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0104 0.1726
Trypanosoma brucei hypothetical protein, conserved 0.0113 0.0348 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2755 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0004 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.0408 0.0404
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.0235 0.014
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0102 0.1661
Loa Loa (eye worm) hypothetical protein 0.0036 0.0066 0.0062
Echinococcus multilocularis beta LACTamase domain containing family member 0.0113 0.0348 0.0271
Echinococcus granulosus geminin 0.1098 0.3944 0.3925
Mycobacterium ulcerans esterase LipO 0.0047 0.0104 0.2904
Loa Loa (eye worm) hypothetical protein 0.2755 1 1
Echinococcus multilocularis chromobox protein 1 0.0082 0.0235 0.0157
Trichomonas vaginalis penicillin-binding protein, putative 0.0113 0.0348 1
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.013 0.0099
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.0282 0.0251
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0028 0.0696
Trichomonas vaginalis D-aminoacylase, putative 0.0113 0.0348 1
Mycobacterium tuberculosis Conserved protein 0.0113 0.0348 0.1347
Echinococcus granulosus chromobox protein 1 0.0082 0.0235 0.0204
Brugia malayi MH2 domain containing protein 0.013 0.0408 0.7046
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.0282 0.8009
Loa Loa (eye worm) hypothetical protein 0.0108 0.0326 0.0322
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.0282 0.8009
Mycobacterium ulcerans beta-lactamase 0.0113 0.0348 1
Trichomonas vaginalis Esterase, putative 0.0047 0.0104 0.1726
Brugia malayi WGR domain containing protein 0.0174 0.0567 1
Brugia malayi aryl-acylamidase 0.0047 0.0104 0.1407
Loa Loa (eye worm) hypothetical protein 0.0113 0.0348 0.0344
Mycobacterium leprae Probable lipase LipE 0.0113 0.0348 1
Mycobacterium ulcerans esterase/lipase LipP 0.0113 0.0348 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.005 0.0115 0.2985
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0047 0.0104 0.2645
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0113 0.0348 0.1347
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0047 0.0104 0.0402
Leishmania major hypothetical protein, conserved 0.0047 0.0104 0.2645
Mycobacterium tuberculosis Probable esterase LipO 0.0047 0.0104 0.0402
Mycobacterium tuberculosis Conserved protein 0.0113 0.0348 0.1347
Loa Loa (eye worm) aryl-acylamidase 0.0047 0.0104 0.01
Schistosoma mansoni chromobox protein 0.0082 0.0235 0.014
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.0408 0.0404
Schistosoma mansoni hypothetical protein 0.1098 0.3944 0.3885
Mycobacterium ulcerans membrane-bound esterase LipM 0.0047 0.0104 0.2904
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0046 0.0102 0.0098
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0113 0.0348 0.5928
Mycobacterium ulcerans hypothetical protein 0.0026 0.0028 0.0696
Loa Loa (eye worm) hypothetical protein 0.0023 0.0016 0.0012
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0047 0.0104 0.2904
Loa Loa (eye worm) hypothetical protein 0.0113 0.0348 0.0344
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.0592 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0113 0.0348 1
Leishmania major hypothetical protein, conserved 0.0113 0.0348 1
Echinococcus granulosus Protein patched homolog 1 0.0046 0.0102 0.007
Trichomonas vaginalis D-aminoacylase, putative 0.0113 0.0348 1
Mycobacterium ulcerans esterase/lipase 0.0047 0.0104 0.2904
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0725 0.2581 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0028 0.0356
Loa Loa (eye worm) hypothetical protein 0.0026 0.0028 0.0024
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0028 0.0356
Mycobacterium tuberculosis Probable lipase LipH 0.0047 0.0104 0.0402
Mycobacterium tuberculosis Possible lipase LipU 0.0047 0.0104 0.0402
Schistosoma mansoni hypothetical protein 0.1098 0.3944 0.3885
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0109 0.0332 0.0239
Trichomonas vaginalis chromobox protein, putative 0.005 0.0115 0.2109
Schistosoma mansoni chromobox protein 0.0082 0.0235 0.014
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0047 0.0104 0.2645
Onchocerca volvulus 0.0036 0.0066 0.1498
Brugia malayi CHE-14 protein 0.0046 0.0102 0.1371
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.0282 0.0188
Mycobacterium ulcerans esterase LipW 0.0047 0.0104 0.2904
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0028 0.0696
Echinococcus multilocularis protein dispatched 1 0.0053 0.0126 0.0047
Schistosoma mansoni patched 1 0.0046 0.0102 0.0006
Brugia malayi beta-lactamase 0.0113 0.0348 0.5928
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0028 0.0696
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0047 0.0104 0.0402
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.0567 0.0537
Mycobacterium leprae conserved hypothetical protein 0.0113 0.0348 1
Mycobacterium tuberculosis Probable esterase LipM 0.0047 0.0104 0.0402
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0113 0.0348 0.1347
Brugia malayi beta-lactamase family protein 0.0113 0.0348 0.5928
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0004 0.0015
Trichomonas vaginalis chromobox protein, putative 0.0082 0.0235 0.6167
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.0567 0.0492
Trypanosoma cruzi hypothetical protein, conserved 0.0113 0.0348 1
Mycobacterium tuberculosis Possible esterase LipW 0.0047 0.0104 0.0402
Loa Loa (eye worm) hypothetical protein 0.0113 0.0348 0.0344
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0047 0.0104 0.0402
Mycobacterium ulcerans lipase/esterase LipN 0.0047 0.0104 0.2904
Loa Loa (eye worm) hypothetical protein 0.0046 0.0102 0.0098
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0028 0.0108
Loa Loa (eye worm) beta-lactamase 0.0113 0.0348 0.0344
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0028 0.0696
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0113 0.0348 0.1347
Echinococcus multilocularis geminin 0.1098 0.3944 0.3896
Echinococcus multilocularis Niemann Pick C1 protein 0.0108 0.0326 0.0249
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0047 0.0104 0.2645
Loa Loa (eye worm) heterochromatin protein 1 0.0082 0.0235 0.0231
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0028 0.0356
Mycobacterium tuberculosis Probable lipase LipE 0.0113 0.0348 0.1347
Toxoplasma gondii ABC1 family protein 0.0113 0.0348 0.4994
Entamoeba histolytica hypothetical protein 0.0027 0.0032 0.0072
Echinococcus granulosus WGR domain containing protein 0.0054 0.013 0.0099
Mycobacterium ulcerans carboxylesterase LipQ 0.0047 0.0104 0.2904
Echinococcus multilocularis expressed conserved protein 0.0101 0.0302 0.0225
Loa Loa (eye worm) hypothetical protein 0.0026 0.0028 0.0024
Loa Loa (eye worm) hypothetical protein 0.0132 0.0416 0.0412
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0102 0.1673
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0004 0.5
Trichomonas vaginalis esterase, putative 0.0113 0.0348 1
Mycobacterium ulcerans esterase LipC 0.0047 0.0104 0.2904
Onchocerca volvulus 0.0026 0.0028 0.0356
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.0567 0.0476
Onchocerca volvulus 0.0047 0.0104 0.2645
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0047 0.0104 0.5
Mycobacterium tuberculosis Conserved protein 0.0113 0.0348 0.1347
Echinococcus multilocularis hormone sensitive lipase 0.2755 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0113 0.0348 0.1347
Onchocerca volvulus 0.0113 0.0348 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0028 0.0696
Brugia malayi Niemann-Pick C1 protein precursor 0.0108 0.0326 0.5529
Onchocerca volvulus 0.0113 0.0348 1
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.0567 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0108 0.0326 0.5529
Echinococcus granulosus chromobox protein 1 0.0082 0.0235 0.0204
Trypanosoma cruzi hypothetical protein, conserved 0.0113 0.0348 1
Mycobacterium ulcerans lipase LipU 0.0047 0.0104 0.2904
Loa Loa (eye worm) hypothetical protein 0.0057 0.014 0.0136
Mycobacterium tuberculosis Probable esterase LipC 0.0047 0.0104 0.0402
Echinococcus granulosus Niemann Pick C1 protein 0.0108 0.0326 0.0295
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0113 0.0348 0.0254
Trichomonas vaginalis chromobox protein, putative 0.0082 0.0235 0.6167
Loa Loa (eye worm) hypothetical protein 0.0113 0.0348 0.0344
Echinococcus granulosus expressed conserved protein 0.0101 0.0302 0.0271
Loa Loa (eye worm) hypothetical protein 0.0113 0.0348 0.0344
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0047 0.0104 0.0008
Trichomonas vaginalis D-aminoacylase, putative 0.0113 0.0348 1
Echinococcus multilocularis protein patched 0.0046 0.0102 0.0023
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.0183 0.0179
Trichomonas vaginalis penicillin-binding protein, putative 0.0113 0.0348 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2755 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0028 0.0696
Mycobacterium leprae Possible lipase LipU 0.0047 0.0104 0.2373
Brugia malayi Heterochromatin protein 1 0.0082 0.0235 0.3833
Echinococcus granulosus beta LACTamase domain containing family member 0.0113 0.0348 0.0317
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0113 0.0348 0.0254
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.0282 0.0204
Trichomonas vaginalis Esterase, putative 0.0047 0.0104 0.1726
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0886 0.3169 0.3115
Echinococcus granulosus Niemann Pick C1 protein 0.0154 0.0495 0.0464
Mycobacterium ulcerans hypothetical protein 0.0047 0.0104 0.2904
Brugia malayi beta-lactamase family protein 0.0113 0.0348 0.5928
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0028 0.0696
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2755 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0348 0.0344
Mycobacterium ulcerans lipase LipH 0.0047 0.0104 0.2904
Mycobacterium ulcerans lipase LipI 0.0047 0.0104 0.2904
Loa Loa (eye worm) hypothetical protein 0.0046 0.0102 0.0098
Mycobacterium ulcerans hypothetical protein 0.0113 0.0348 1
Trichomonas vaginalis chromobox protein, putative 0.005 0.0115 0.2109
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0028 0.0108
Echinococcus multilocularis chromobox protein 1 0.0082 0.0235 0.0157
Loa Loa (eye worm) hypothetical protein 0.0026 0.0028 0.0024
Brugia malayi WGR domain containing protein 0.0095 0.0282 0.4704
Loa Loa (eye worm) hypothetical protein 0.0095 0.0282 0.0278
Onchocerca volvulus 0.0113 0.0348 1
Mycobacterium tuberculosis Probable hydrolase 0.0113 0.0348 0.1347
Plasmodium vivax hypothetical protein, conserved 0.0113 0.0348 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0154 0.0495 0.0419
Loa Loa (eye worm) ammd protein 0.0047 0.0104 0.01
Echinococcus granulosus sterol regulatory element binding protein 0.0046 0.0102 0.007
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0047 0.0104 0.0402
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.0282 0.8009
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0102 0.2598
Echinococcus multilocularis sterol regulatory element binding protein 0.0046 0.0102 0.0023
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0113 0.0348 0.0344

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16 nM Inhibition of PARP1 by scintillation counting ChEMBL. 19888760

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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