Detailed information for compound 1724280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.53 | Formula: C29H24FN5O4
  • H donors: 3 H acceptors: 4 LogP: 2.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCc2c3C1CNC(=O)c3ccc2)CNC(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
  • InChi: 1S/C29H24FN5O4/c30-22-9-8-16(13-23-18-5-1-2-6-19(18)29(39)34-33-23)12-21(22)28(38)32-15-25(36)35-11-10-17-4-3-7-20-26(17)24(35)14-31-27(20)37/h1-9,12,24H,10-11,13-15H2,(H,31,37)(H,32,38)(H,34,39)
  • InChiKey: PBMMHDQDTAQWPS-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 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, 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
Trypanosoma congolense poly(ADP-ribose) polymerase, putative 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
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 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 mansoni poly [ADP-ribose] polymerase 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative 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
Loa Loa (eye worm) hypothetical protein 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
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, 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
Entamoeba histolytica hypothetical protein 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
Echinococcus multilocularis poly (ADP ribose) polymerase 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 multilocularis poly (adp ribose) polymerase 2 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
Neospora caninum hypothetical protein 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 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
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], 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
Echinococcus granulosus poly adp ribose polymerase 2 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 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

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
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.4222 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0047 0.0324 0.0409
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0047 0.0324 0.1491
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0519 0.123
Loa Loa (eye worm) hypothetical protein 0.0038 0.0063 0.0215
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0519 0.1762
Loa Loa (eye worm) hypothetical protein 0.0095 0.1814 0.6158
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0063 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0063 0.015
Mycobacterium ulcerans beta-lactamase 0.0038 0.0063 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0324 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0047 0.0324 1
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0063 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0047 0.0324 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0063 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0047 0.0324 0.1101
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.1814 0.1762
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0063 0.015
Brugia malayi beta-lactamase family protein 0.0038 0.0063 0.015
Trichomonas vaginalis esterase, putative 0.0038 0.0063 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0063 0.5
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1814 1
Brugia malayi WGR domain containing protein 0.0174 0.4222 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.2946 1
Mycobacterium leprae Probable lipase LipE 0.0038 0.0063 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0063 0.0215
Echinococcus multilocularis isocitrate dehydrogenase 0.0047 0.0324 0.0263
Echinococcus granulosus WGR domain containing protein 0.0054 0.0538 0.0478
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0063 0.015
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0324 0.0263
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0324 0.0263
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.2808 0.953
Loa Loa (eye worm) beta-lactamase 0.0038 0.0063 0.0215
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0324 0.0263
Brugia malayi beta-lactamase 0.0038 0.0063 0.015
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0063 0.0215
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0324 0.1491
Toxoplasma gondii isocitrate dehydrogenase 0.0047 0.0324 0.0598
Brugia malayi MH2 domain containing protein 0.0128 0.2808 0.665
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0047 0.0324 0.1491
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.1814 0.4297
Loa Loa (eye worm) hypothetical protein 0.0038 0.0063 0.0215
Loa Loa (eye worm) hypothetical protein 0.0038 0.0063 0.0215
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.1814 0.1762
Brugia malayi beta-lactamase family protein 0.0038 0.0063 0.015
Mycobacterium ulcerans hypothetical protein 0.0038 0.0063 0.5
Brugia malayi Isocitrate dehydrogenase 0.0047 0.0324 0.0769
Brugia malayi WGR domain containing protein 0.0095 0.1814 0.4297
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0047 0.0324 0.0263
Loa Loa (eye worm) hypothetical protein 0.0053 0.0506 0.1718
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0506 0.1199
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.1814 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0063 0.0215
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.4432 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0063 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0519 0.123
Onchocerca volvulus 0.0053 0.0506 1
Echinococcus multilocularis poly (ADP ribose) polymerase 0.004 0.0105 0.0041
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.0538 0.0478
Toxoplasma gondii isocitrate dehydrogenase 0.0047 0.0324 0.0598
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.4222 1
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.0984 0.3341
Loa Loa (eye worm) hypothetical protein 0.0053 0.0519 0.1762
Mycobacterium ulcerans lipase LipD 0.0038 0.0063 0.5
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.4222 0.4186
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.645 1
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.4222 0.4186
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0063 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0047 0.0324 0.0263
Brugia malayi isocitrate dehydrogenase 0.0047 0.0324 0.0769
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.2808 0.953
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1814 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0063 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0047 0.0324 0.0769
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0324 0.1491
Loa Loa (eye worm) hypothetical protein 0.0038 0.0063 0.0215
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.1418 0.3358

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.033 uM Inhibition of human recombinant PARP1 after 1 hr by ELISA ChEMBL. 23473053

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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