Detailed information for compound 180795

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.522 | Formula: C20H25N7O4S
  • H donors: 2 H acceptors: 6 LogP: -1.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1cccnn1
  • InChi: 1S/C20H25N7O4S/c28-17(3-6-27-15-4-11-32-13-14(15)19(30)23-20(27)31)21-12-18(29)26-9-7-25(8-10-26)16-2-1-5-22-24-16/h1-2,5H,3-4,6-13H2,(H,21,28)(H,23,30,31)
  • InChiKey: YKFJMGBQYHHFHW-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
Echinococcus granulosus poly adp ribose polymerase 2 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 multilocularis poly (ADP ribose) polymerase 1 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
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
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum hypothetical protein 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
Loa Loa (eye worm) hypothetical protein 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, 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
Echinococcus granulosus 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
Schistosoma mansoni 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative 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
Trypanosoma cruzi 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
Brugia malayi 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
Echinococcus granulosus 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
Loa Loa (eye worm) 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
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], 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 multilocularis poly (ADP ribose) polymerase 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
Loa Loa (eye worm) hypothetical protein 0.1023 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0428 0.0282
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.0428 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0174 0.1236 0.0969
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0174 0.1236 0.0969
Schistosoma mansoni sodium/chloride dependent transporter 0.0174 0.1236 0.0969
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.1235 0.0969
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0174 0.1236 0.1236
Loa Loa (eye worm) hypothetical protein 0.1023 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0174 0.1236 0.0969
Echinococcus multilocularis sodium and chloride dependent glycine 0.0174 0.1236 0.0844
Loa Loa (eye worm) hypothetical protein 0.0174 0.1236 0.1103
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0174 0.1236 0.1236
Onchocerca volvulus 0.1023 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0174 0.1236 0.0969
Echinococcus multilocularis sodium and chloride dependent glycine 0.0174 0.1236 0.0844
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.0428 0.0428
Echinococcus granulosus serotonin transporter 0.1023 1 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0174 0.1236 0.0844
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0174 0.1236 0.0844
Brugia malayi hypothetical protein 0.0174 0.1236 0.0844
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0174 0.1236 0.1236
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0174 0.1236 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.1236 0.1103
Loa Loa (eye worm) hypothetical protein 0.0174 0.1236 0.1103
Loa Loa (eye worm) solute carrier family 6 member 4 0.1023 1 1
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.1235 0.5
Loa Loa (eye worm) serotonin transporter b 0.1023 1 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.1305 1
Treponema pallidum sodium- and chloride- dependent transporter 0.1023 1 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0174 0.1236 0.0969
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.0428 0.0137
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0174 0.1236 0.0844
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0174 0.1236 0.0969
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0174 0.1236 0.1103
Loa Loa (eye worm) hypothetical protein 0.0174 0.1236 0.1103
Echinococcus multilocularis serotonin transporter 0.1023 1 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0174 0.1236 0.0969
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0174 0.1236 0.0969
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0174 0.1236 0.1103
Loa Loa (eye worm) hypothetical protein 0.0174 0.1236 0.1103
Plasmodium falciparum transporter, putative 0.0174 0.1236 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0174 0.1236 0.0844
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.1235 0.0843
Brugia malayi WGR domain containing protein 0.0174 0.1235 0.0843
Schistosoma mansoni sodium/chloride dependent transporter 0.1023 1 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0174 0.1236 0.1236
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.0428 0.5
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.1235 0.1235
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0174 0.1236 0.0844
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1023 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0174 0.1236 0.0969
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0174 0.1236 0.0844
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0174 0.1236 0.0844
Plasmodium falciparum amino acid transporter, putative 0.0174 0.1236 0.5
Plasmodium vivax amine transporter, putative 0.0174 0.1236 0.5
Plasmodium vivax hypothetical protein, conserved 0.0174 0.1236 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0174 0.1236 0.1236
Loa Loa (eye worm) hypothetical protein 0.0174 0.1236 0.1103
Loa Loa (eye worm) hypothetical protein 0.0174 0.1236 0.1103
Schistosoma mansoni sodium/chloride dependent transporter 0.0174 0.1236 0.0969
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.0428 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0174 0.1236 0.1236
Loa Loa (eye worm) norepinephrine transporter 0.1023 1 1
Loa Loa (eye worm) hypothetical protein 0.1023 1 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0807 0.0668

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 400 nM Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay ChEMBL. 12372530
EC50 (binding) = 400 nM Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay ChEMBL. 12372530
IC50 (binding) = 20 nM Inhibitory activity against human recombinant PARP-1 ChEMBL. 12372530
IC50 (binding) = 20 nM Inhibitory activity against human recombinant PARP-1 ChEMBL. 12372530
Solubility 0 mg ml-1 Solubility of the compound was determined in phosphate buffered saline (1% DMSO) at pH 6.5 (24 h equilibration); ND means not determined ChEMBL. 12372530

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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