Detailed information for compound 1004070

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1142.79 | Formula: C52H30F16N4O8
  • H donors: 6 H acceptors: 6 LogP: 9.16 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCCOc1c(F)c(F)c(c(c1F)F)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1c(F)c(F)c(c(c1F)F)OCCO)/C=C3)\c1c(F)c(F)c(c(c1F)F)OCCO)/[nH]2)/c1c(F)c(F)c(c(c1F)F)OCCO
  • InChi: 1S/C52H30F16N4O8/c53-33-29(34(54)42(62)49(41(33)61)77-13-9-73)25-17-1-2-18(69-17)26(30-35(55)43(63)50(78-14-10-74)44(64)36(30)56)20-5-6-22(71-20)28(32-39(59)47(67)52(80-16-12-76)48(68)40(32)60)24-8-7-23(72-24)27(21-4-3-19(25)70-21)31-37(57)45(65)51(79-15-11-75)46(66)38(31)58/h1-8,69,72-76H,9-16H2/b25-17+,25-19+,26-18+,26-20+,27-21+,27-23+,28-22+,28-24+
  • InChiKey: RPQBPNACWQIDMO-SCNOFKTBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0592 0.1352
Schistosoma mansoni hypothetical protein 0.0275 0.2951 0.4148
Loa Loa (eye worm) TAR-binding protein 0.0129 0.122 0.1212
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0395 0.4382 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.122 0.1472
Schistosoma mansoni hypothetical protein 0.0275 0.2951 0.4148
Chlamydia trachomatis leucine--tRNA ligase 0.0151 0.148 1
Loa Loa (eye worm) hypothetical protein 0.0593 0.6737 0.6735
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0298 0.0681
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.122 0.1212
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.0592 0.1352
Toxoplasma gondii isocitrate dehydrogenase 0.0081 0.0647 0.1476
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0275 0.2951 0.2945
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0151 0.148 0.2343
Toxoplasma gondii methionyl-tRNA synthetase 0.0395 0.4382 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.122 0.1472
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0647 0.0922
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0081 0.0647 0.0853
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0372 0.4112 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.122 0.1472
Loa Loa (eye worm) MH1 domain-containing protein 0.0049 0.0267 0.0259
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.0592 0.0502
Brugia malayi Probable ClpP-like protease 0.0076 0.0592 0.0584
Loa Loa (eye worm) hypothetical protein 0.0151 0.148 0.1473
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0275 0.2951 0.6523
Echinococcus granulosus tar DNA binding protein 0.0129 0.122 0.2315
Loa Loa (eye worm) hypothetical protein 0.0275 0.2951 0.2945
Plasmodium vivax hypothetical protein, conserved 0.0151 0.148 0.3378
Schistosoma mansoni tar DNA-binding protein 0.0129 0.122 0.1472
Treponema pallidum methionyl-tRNA synthetase 0.0151 0.148 1
Echinococcus multilocularis tar DNA binding protein 0.0129 0.122 0.2315
Brugia malayi Isocitrate dehydrogenase 0.0081 0.0647 0.0638
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0395 0.4382 1
Brugia malayi RNA binding protein 0.0129 0.122 0.1212
Loa Loa (eye worm) MH2 domain-containing protein 0.0715 0.8183 0.8181
Brugia malayi MH2 domain containing protein 0.0049 0.0267 0.0259
Loa Loa (eye worm) RNA binding protein 0.0129 0.122 0.1212
Plasmodium falciparum methionine--tRNA ligase, putative 0.0151 0.148 0.3378
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0395 0.4382 0.4377
Loa Loa (eye worm) hypothetical protein 0.0372 0.4112 0.4107
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0275 0.2951 0.6523
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0081 0.0647 0.1476
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0081 0.0647 0.0586
Schistosoma mansoni hypothetical protein 0.0275 0.2951 0.4148
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0868 1 1
Brugia malayi Latrophilin receptor protein 2 0.0275 0.2951 0.2945
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0081 0.0647 0.0891
Echinococcus granulosus GPCR family 2 0.0275 0.2951 0.6523
Brugia malayi N-terminal motif family protein 0.0372 0.4112 0.4107
Plasmodium vivax methionine--tRNA ligase, putative 0.0395 0.4382 1
Brugia malayi protein ZK524.3 0.0151 0.148 0.1473
Toxoplasma gondii isocitrate dehydrogenase 0.0081 0.0647 0.1476
Toxoplasma gondii tRNA ligases class I (M) protein 0.0151 0.148 0.3378
Brugia malayi isocitrate dehydrogenase 0.0081 0.0647 0.0638
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0081 0.0647 0.0853
Brugia malayi hypothetical protein 0.0033 0.0082 0.0074
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0281 0.0641
Schistosoma mansoni hypothetical protein 0.0275 0.2951 0.4148
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0647 0.0853
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0592 0.4002
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0151 0.148 0.2948
Giardia lamblia Methionyl-tRNA synthetase 0.0395 0.4382 1
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0395 0.4382 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0868 1 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.148 0.1473
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0275 0.2951 0.6523
Loa Loa (eye worm) transcription factor SMAD2 0.0715 0.8183 0.8181
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0647 0.0922
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0281 0.0033
Brugia malayi MH2 domain containing protein 0.0715 0.8183 0.8181
Loa Loa (eye worm) hypothetical protein 0.0151 0.148 0.1473
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0647 0.0853
Loa Loa (eye worm) hypothetical protein 0.0076 0.0592 0.0584
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0647 0.0922
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0395 0.4382 1
Treponema pallidum leucyl-tRNA synthetase 0.0151 0.148 1
Loa Loa (eye worm) hypothetical protein 0.0868 1 1
Brugia malayi MH1 domain containing protein 0.0049 0.0267 0.0259
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0298 0.0681
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0151 0.148 0.2343
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0298 0.0681
Plasmodium vivax methionine--tRNA ligase, putative 0.0151 0.148 0.3378
Brugia malayi MH1 domain containing protein 0.0049 0.0267 0.0259
Brugia malayi MH2 domain containing protein 0.0049 0.0267 0.0259
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.0592 0.079
Chlamydia trachomatis methionine--tRNA ligase 0.0151 0.148 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0151 0.148 0.5
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0395 0.4382 1
Schistosoma mansoni leucyl-tRNA synthetase 0.0151 0.148 0.1874
Loa Loa (eye worm) isocitrate dehydrogenase 0.0081 0.0647 0.0638
Schistosoma mansoni tar DNA-binding protein 0.0129 0.122 0.1472
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.0592 0.1352
Plasmodium falciparum methionine--tRNA ligase 0.0395 0.4382 1
Leishmania major methionyl-tRNA synthetase, putative 0.0395 0.4382 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0275 0.2951 0.6523
Loa Loa (eye worm) hypothetical protein 0.0051 0.0298 0.029
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0081 0.0647 0.0922
Echinococcus multilocularis leucyl tRNA synthetase 0.0151 0.148 0.2948
Loa Loa (eye worm) latrophilin receptor protein 2 0.0275 0.2951 0.2945
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0395 0.4382 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0647 0.0853
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0298 0.0681
Brugia malayi methionyl-tRNA synthetase 0.0395 0.4382 0.4377
Schistosoma mansoni methionine-tRNA synthetase 0.0151 0.148 0.1874
Leishmania major leucyl-tRNA synthetase, putative 0.0151 0.148 0.2894
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0244 0.259 0.2584
Echinococcus multilocularis GPCR, family 2 0.0275 0.2951 0.6523
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.0592 0.079
Echinococcus granulosus methionine tRNA synthetase 0.0395 0.4382 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0281 0.0033
Echinococcus multilocularis methionine tRNA synthetase 0.0395 0.4382 1
Brugia malayi latrophilin 2 splice variant baaae 0.0593 0.6737 0.6735
Echinococcus multilocularis isocitrate dehydrogenase 0.0081 0.0647 0.0922
Brugia malayi methionyl-tRNA synthetase 0.0151 0.148 0.1473
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0151 0.148 0.2948
Loa Loa (eye worm) Smad1 0.0049 0.0267 0.0259
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.122 0.1212
Schistosoma mansoni methionine-tRNA synthetase 0.0395 0.4382 0.6359
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0395 0.4382 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0592 0.1352
Schistosoma mansoni hypothetical protein 0.0593 0.6737 1
Brugia malayi Smad1 0.0049 0.0267 0.0259
Loa Loa (eye worm) MH2 domain-containing protein 0.0049 0.0267 0.0259
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0081 0.0647 0.1476
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0081 0.0647 0.0922
Brugia malayi hypothetical protein 0.0051 0.0298 0.029
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0592 0.1352
Brugia malayi TAR-binding protein 0.0129 0.122 0.1212

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.63 % Induction of apoptosis in human HL60 cells at 300 nM on exposure to 2.5 J/cm'2 light for 5.5 hrs by annexin V-propidium iodide staining ChEMBL. 18788727
Activity (functional) = 15.6 % Induction of apoptosis in human HL60 cells assessed as late apoptotic cells at 300 nM on exposure to 2.5 J/cm'2 light for 5.5 hrs by annexin V-propidium iodide staining ChEMBL. 18788727
Activity (functional) = 24.1 % Induction of apoptosis in human HL60 cells assessed as viable cells at 300 nM on exposure to 2.5 J/cm'2 light for 5.5 hrs by annexin V-propidium iodide staining ChEMBL. 18788727
Activity (functional) = 59.7 % Induction of apoptosis in human HL60 cells assessed as early apoptotic cells at 300 nM on exposure to 2.5 J/cm'2 light for 5.5 hrs by annexin V-propidium iodide staining ChEMBL. 18788727
IC50 (functional) = 150 nM Phototoxicity against human HL60 cells on exposure to 2.5 J/cm'2 light after 16 hrs by Trypan blue exclusion method ChEMBL. 18788727
IC50 (functional) = 200 nM Phototoxicity against mouse 4T1 cells on exposure to 2.5 J/cm'2 light after 16 hrs by Trypan blue exclusion method ChEMBL. 18788727

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 18788727
Homo sapiens ChEMBL23 18788727

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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