Detailed information for compound 1320264

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1010.55 | Formula: C39H22F24O4
  • H donors: 2 H acceptors: 2 LogP: 12.28 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C1OC(OC1C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O)(C)C
  • InChi: 1S/C39H22F24O4/c1-29(2)66-27(30(64,15-3-19(32(40,41)42)11-20(4-15)33(43,44)45)16-5-21(34(46,47)48)12-22(6-16)35(49,50)51)28(67-29)31(65,17-7-23(36(52,53)54)13-24(8-17)37(55,56)57)18-9-25(38(58,59)60)14-26(10-18)39(61,62)63/h3-14,27-28,64-65H,1-2H3
  • InChiKey: BOTHSALVJCKRHP-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 APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0084 1
Echinococcus granulosus geminin 0.0505 0.2134 0.2134
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0084 0.0126
Trichomonas vaginalis esterase, putative 0.0038 0.0084 1
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0084 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0119 0.0119
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0099 0.0353 0.0353
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0015 0.0023
Brugia malayi mbt repeat family protein 0.0046 0.0119 0.0179
Leishmania major hypothetical protein, conserved 0.0038 0.0084 1
Brugia malayi hypothetical protein 0.0037 0.0076 0.0114
Echinococcus granulosus adam 17 protease 0.0232 0.0934 0.0934
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0084 0.0084
Echinococcus multilocularis adam 0.0037 0.0076 0.0076
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0015 0.1793
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0015 0.0015
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0015 0.0015
Onchocerca volvulus Matrix metalloproteinase homolog 0.1378 0.5973 0.9422
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0119 0.0119
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0147 0.0221
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0147 0.0147
Toxoplasma gondii exonuclease III APE 0.0023 0.0015 0.1793
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0119 0.0179
Onchocerca volvulus Matrilysin homolog 0.0621 0.2646 0.4099
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.0306 0.0306
Loa Loa (eye worm) hypothetical protein 0.0046 0.0119 0.0179
Loa Loa (eye worm) matrix metalloproteinase 0.0621 0.2646 0.3966
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0306 0.0854
Brugia malayi mbt repeat family protein 0.0046 0.0119 0.0179
Onchocerca volvulus 0.0046 0.0119 0.0056
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0132 0.0496 0.0496
Loa Loa (eye worm) hypothetical protein 0.0021 0.0008 0.0011
Brugia malayi Matrixin family protein 0.0621 0.2646 0.3966
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0099 0.0353 0.0985
Brugia malayi Matrixin family protein 0.0621 0.2646 0.3966
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0147 0.0147
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.2294 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0015 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.0306 0.0458
Loa Loa (eye worm) hypothetical protein 0.0038 0.0084 0.0126
Onchocerca volvulus 0.0621 0.2646 0.4099
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0084 0.0215
Loa Loa (eye worm) hypothetical protein 0.0621 0.2646 0.3966
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0015 1
Brugia malayi Hemopexin family protein 0.0834 0.3581 0.5366
Schistosoma mansoni hypothetical protein 0.0505 0.2134 0.5959
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0084 0.0084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.0306 0.0306
Brugia malayi Matrixin family protein 0.0621 0.2646 0.3966
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0015 0.1793
Loa Loa (eye worm) hypothetical protein 0.0038 0.0084 0.0126
Loa Loa (eye worm) hypothetical protein 0.0038 0.0084 0.0126
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1574 0.6836 0.6836
Onchocerca volvulus 0.0834 0.3581 0.5595
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0147 0.0412
Loa Loa (eye worm) matrixin family protein 0.1537 0.6674 1
Loa Loa (eye worm) hypothetical protein 0.0703 0.3008 0.4507
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0015 0.1793
Echinococcus granulosus adam 0.0037 0.0076 0.0076
Schistosoma mansoni hypothetical protein 0.0834 0.3581 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0084 0.0236
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0119 0.0333
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0084 1
Onchocerca volvulus Matrilysin homolog 0.146 0.6334 1
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0211 0.0841 0.2349
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0095 0.0331 0.0924
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0084 0.0215
Echinococcus multilocularis adam 17 protease 0.0211 0.0841 0.0841
Mycobacterium tuberculosis Conserved protein 0.0038 0.0084 0.0215
Loa Loa (eye worm) hypothetical protein 0.0621 0.2646 0.3966
Brugia malayi Matrixin family protein 0.1537 0.6674 1
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0099 0.0353 0.0528
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0147 0.0147
Mycobacterium ulcerans lipase LipD 0.0038 0.0084 0.0215
Loa Loa (eye worm) hypothetical protein 0.0443 0.1861 0.2789
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0021 0.0008 0.0008
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0084 0.0126
Echinococcus granulosus disintegrin and metalloproteinase 0.0021 0.0008 0.0008
Loa Loa (eye worm) MBCTL1 0.0053 0.0147 0.0221
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0119 0.0333
Brugia malayi Matrixin family protein 0.0621 0.2646 0.3966
Mycobacterium ulcerans hydrolase 0.0757 0.3242 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0084 0.0215
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0015 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0084 0.0126
Brugia malayi beta-lactamase 0.0038 0.0084 0.0126
Schistosoma mansoni hypothetical protein 0.0287 0.1175 0.3281
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0147 0.0147
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0084 1
Loa Loa (eye worm) hypothetical protein 0.0757 0.3242 0.4858
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0084 0.0215
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0084 0.0215
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0084 1
Mycobacterium tuberculosis Conserved protein 0.0038 0.0084 0.0215
Mycobacterium ulcerans beta-lactamase 0.0038 0.0084 0.0215
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0099 0.0353 0.0353
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0015 0.0023
Mycobacterium leprae PROBABLE HYDROLASE 0.0757 0.3242 1
Loa Loa (eye worm) beta-lactamase 0.0038 0.0084 0.0126
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0015 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0757 0.3242 0.4858
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0037 0.0076 0.0213
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0084 1
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0084 0.0215
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0306 0.0854
Loa Loa (eye worm) hypothetical protein 0.0038 0.0084 0.0126
Schistosoma mansoni dihydroceramide desaturase 0.0021 0.0008 0.0021
Echinococcus multilocularis geminin 0.0505 0.2134 0.2134
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.000000000038581 0.0000000045732
Toxoplasma gondii ABC1 family protein 0.0038 0.0084 1
Loa Loa (eye worm) reprolysin 0.0021 0.0008 0.0011
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0187 0.0739 0.0739
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0015 1
Echinococcus multilocularis disintegrin and metalloproteinase 0.0021 0.0008 0.0008
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0119 0.0119
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0132 0.0496 0.0496
Brugia malayi beta-lactamase family protein 0.0038 0.0084 0.0126
Mycobacterium tuberculosis Conserved protein 0.0038 0.0084 0.0215
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0021 0.0008 0.0021
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0084 0.0215
Brugia malayi Disintegrin family protein 0.0021 0.0008 0.0011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.0306 0.0306
Brugia malayi beta-lactamase family protein 0.0038 0.0084 0.0126
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0703 0.3008 0.8399
Loa Loa (eye worm) matrixin family protein 0.1378 0.5973 0.895
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0084 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0306 0.0854
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.0119 0.0119
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.0306 0.0306
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0084 0.0215
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0021 0.0008 0.0008
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.0996 0.3038
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0084 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0015 0.1793
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0119 0.0333
Loa Loa (eye worm) hypothetical protein 0.0053 0.0147 0.0221
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0021 0.0008 0.0021
Mycobacterium ulcerans hypothetical protein 0.0038 0.0084 0.0215
Schistosoma mansoni hypothetical protein 0.0505 0.2134 0.5959
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0757 0.3242 1
Schistosoma mansoni ap endonuclease 0.0023 0.0015 0.0042
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0084 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.0306 0.0458
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0187 0.0739 0.0739
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0084 0.0215
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0015 0.1793
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0084 0.0236
Loa Loa (eye worm) hypothetical protein 0.0038 0.0084 0.0126
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.0119 0.0056
Schistosoma mansoni ap endonuclease 0.0023 0.0015 0.0042
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0015 0.1793

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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