Detailed information for compound 252694

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.302 | Formula: C19H12F6N2O
  • H donors: 2 H acceptors: 1 LogP: 4.79 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCc2c3c1cccc3[nH]c2c1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C19H12F6N2O/c20-18(21,22)10-6-9(7-11(8-10)19(23,24)25)16-12-4-5-26-17(28)13-2-1-3-14(27-16)15(12)13/h1-3,6-8,27H,4-5H2,(H,26,28)
  • InChiKey: XSMNDEJDQCQJJG-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 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
Trypanosoma congolense 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
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 brucei gambiense 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
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, 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
Brugia malayi WGR domain containing protein 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 2 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
Trypanosoma brucei poly(adp-ribose) polymerase 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
Echinococcus granulosus poly (ADP ribose) polymerase 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
Loa Loa (eye worm) 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
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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, 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
Schistosoma mansoni 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 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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0239 0.7701 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.2347 1
Brugia malayi Thioredoxin reductase 0.0094 0.2299 0.2762
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.2347 0.4452
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0215 0.6806 0.8837
Trypanosoma brucei trypanothione reductase 0.0094 0.2299 0.9796
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0033 0 0.5
Plasmodium vivax glutathione reductase, putative 0.0094 0.2299 1
Brugia malayi glutathione reductase 0.0094 0.2299 0.2762
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0033 0 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0033 0 0.5
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.2347 0.4452
Echinococcus multilocularis thioredoxin glutathione reductase 0.0094 0.2299 0.4361
Schistosoma mansoni retinoic acid receptor RXR 0.0134 0.3809 0.3809
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0266 0.8728 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0033 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0239 0.7701 1
Brugia malayi WGR domain containing protein 0.0095 0.2347 0.2819
Trichomonas vaginalis glutathione reductase, putative 0.0033 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0215 0.6806 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0033 0 0.5
Echinococcus multilocularis poly (ADP ribose) polymerase 0.004 0.027 0.0513
Mycobacterium tuberculosis Probable reductase 0.0215 0.6806 0.8837
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.5271 0.5
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.1865 0.1865
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0033 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0134 0.3809 0.7226
Loa Loa (eye worm) glutathione reductase 0.0094 0.2299 0.1375
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0124 0.3405 0.6459
Plasmodium falciparum thioredoxin reductase 0.0094 0.2299 1
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.5271 1
Treponema pallidum NADH oxidase 0.0033 0 0.5
Brugia malayi WGR domain containing protein 0.0174 0.5271 0.6333
Loa Loa (eye worm) hypothetical protein 0.0246 0.7963 0.9483
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.5525 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0033 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0094 0.2299 0.9796
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0239 0.7701 1
Plasmodium vivax thioredoxin reductase, putative 0.0094 0.2299 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.2347 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0239 0.7701 1
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.0797 0.1512
Toxoplasma gondii thioredoxin reductase 0.0094 0.2299 0.4161
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0033 0 0.5
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.2347 0.2347
Loa Loa (eye worm) hypothetical protein 0.0132 0.3721 0.3411
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0255 0.8324 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.2347 0.1443
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.2347 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.5271 0.5271
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0215 0.6806 0.8837
Brugia malayi nuclear hormone receptor 0.0255 0.8324 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0215 0.6806 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0094 0.2299 0.2985
Plasmodium falciparum glutathione reductase 0.0094 0.2299 1
Loa Loa (eye worm) thioredoxin reductase 0.0094 0.2299 0.1375
Echinococcus granulosus thioredoxin glutathione reductase 0.0094 0.2299 0.4361
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.5271 1
Echinococcus granulosus WGR domain containing protein 0.0054 0.0797 0.1512
Leishmania major trypanothione reductase 0.0094 0.2299 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0215 0.6806 0.8837

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.23 uM In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). ChEMBL. 12408707
Ki (binding) = 0.23 uM In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). ChEMBL. 12408707

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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