Detailed information for compound 1624379

Basic information

Technical information
  • TDR Targets ID: 1624379
  • Name: (3aR,6aS)-5-[4-[[4-[(3aS,6aR)-3-(2-nitropheny l)-4,6-dioxo-2-phenyl-3a,6a-dihydropyrrolo[3, 4-d][1,2]oxazol-2-ium-5-yl]phenyl]methyl]phen yl]-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydrop yrrolo[3,4-d][1,2]oxazol-2-ium-4,6-dione
  • MW: 840.791 | Formula: C47H32N6O10++
  • H donors: 0 H acceptors: 8 LogP: 8.19 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1[C@@H]2O[N+](=C([C@@H]2C(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)O[N+](=C2c1ccccc1[N+](=O)[O-])c1ccccc1)c1ccccc1[N+](=O)[O-])c1ccccc1
  • InChi: 1S/C47H32N6O10/c54-44-38-40(34-15-7-9-17-36(34)52(58)59)50(32-11-3-1-4-12-32)62-42(38)46(56)48(44)30-23-19-28(20-24-30)27-29-21-25-31(26-22-29)49-45(55)39-41(35-16-8-10-18-37(35)53(60)61)51(63-43(39)47(49)57)33-13-5-2-6-14-33/h1-26,38-39,42-43H,27H2/q+2/t38-,39+,42+,43-
  • InChiKey: NMWVJDTUFGFLLU-TXJVJZIDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3aR,6aS)-5-[4-[[4-[(3aS,6aR)-3-(2-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydropyrrolo[3,4-d]isoxazol-2-ium-5-yl]phenyl]methyl]phenyl]-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydropyrrolo[3,4-d]isoxazol-2-ium-4,6-dione
  • (3aR,6aS)-5-[4-[4-[(3aS,6aR)-4,6-diketo-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydropyrrolo[3,4-d]isoxazol-2-ium-5-yl]benzyl]phenyl]-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydropyrrolo[3,4-d]isoxazol-2-ium-4,6-quinone
  • NCI60_013424

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
Echinococcus granulosus mitogen activated protein kinase 0.0829 0.8767 1
Toxoplasma gondii ATPase, AAA family protein 0.0011 0.00000034704 0.00000039586
Schistosoma mansoni serine/threonine protein kinase 0.0829 0.8767 1
Schistosoma mansoni chromosome transmission fidelity factor 0.0011 0.00000034704 0.00000039586
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.0098 1
Brugia malayi MAP kinase sur-1 0.0829 0.8767 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0326 0.0372
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.0173 1
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.0098 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0829 0.8767 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0829 0.8767 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0098 0.139
Loa Loa (eye worm) hypothetical protein 0.0021 0.0098 0.0112
Echinococcus multilocularis protein dispatched 1 0.0056 0.0479 0.0479
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0405 0.0461
Treponema pallidum DNA ligase (lig) 0.0011 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0829 0.8767 1
Entamoeba histolytica hypothetical protein 0.0042 0.0326 0.2949
Echinococcus granulosus sterol regulatory element binding protein 0.0049 0.0405 0.0461
Schistosoma mansoni patched 1 0.0049 0.0405 0.0461
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0173 0.0197
Brugia malayi hypothetical protein 0.0042 0.0326 0.0372
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0173 1
Echinococcus granulosus replication factor c subunit 1 0.0011 0.00000034704 0.00000039586
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0326 0.0372
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0829 0.8767 1
Trypanosoma brucei protein kinase, putative 0.0829 0.8767 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0523 0.0597
Echinococcus multilocularis Niemann Pick C1 protein 0.0164 0.1634 0.1634
Loa Loa (eye worm) hypothetical protein 0.0115 0.1106 0.1262
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0829 0.8767 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0049 0.0405 0.0405
Echinococcus granulosus tumor protein p63 0.0393 0.4095 0.4671
Schistosoma mansoni hypothetical protein 0.0047 0.0386 0.044
Trichomonas vaginalis CMGC family protein kinase 0.0829 0.8767 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0021 0.0098 0.5677
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0049 0.0405 0.0461
Loa Loa (eye worm) hypothetical protein 0.0021 0.0098 0.0112
Brugia malayi Niemann-Pick C1 protein precursor 0.0115 0.1106 0.1262
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.0173 1
Trichomonas vaginalis CMGC family protein kinase 0.0829 0.8767 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.0173 1
Echinococcus granulosus Niemann Pick C1 protein 0.0115 0.1106 0.1262
Loa Loa (eye worm) hypothetical protein 0.0021 0.0098 0.0112
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0.00000034704 0.00000039586
Loa Loa (eye worm) hypothetical protein 0.0028 0.0173 0.0197
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0116 0.1125 0.1283
Giardia lamblia Kinase, CMGC MAPK 0.0829 0.8767 1
Trichomonas vaginalis CMGC family protein kinase 0.0829 0.8767 1
Entamoeba histolytica hypothetical protein 0.0042 0.0326 0.2949
Loa Loa (eye worm) hypothetical protein 0.0028 0.0173 0.0197
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0829 0.8767 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0829 0.8767 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0173 0.0197
Onchocerca volvulus 0.0028 0.0173 0.35
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0173 1
Echinococcus granulosus expressed conserved protein 0.0108 0.1032 0.1177
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.0173 0.1565
Echinococcus multilocularis tumor protein p63 0.0393 0.4095 0.4095
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.0173 0.1565
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.0494 0.0564
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0173 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0173 1
Brugia malayi CHE-14 protein 0.0049 0.0405 0.0461
Loa Loa (eye worm) hypothetical protein 0.0028 0.0173 0.0197
Entamoeba histolytica hypothetical protein 0.0042 0.0326 0.2949
Echinococcus multilocularis expressed conserved protein 0.0108 0.1032 0.1032
Trichomonas vaginalis replication factor C large subunit, putative 0.0011 0.00000034704 0.00000039586
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0011 0.00000034704 0.0000031374
Loa Loa (eye worm) hypothetical protein 0.0058 0.0494 0.0564
Mycobacterium ulcerans hypothetical protein 0.0028 0.0173 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0829 0.8767 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0173 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.0173 1
Echinococcus multilocularis protein patched 0.0049 0.0405 0.0405
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0829 0.8767 1
Trichomonas vaginalis CMGC family protein kinase 0.0829 0.8767 1
Schistosoma mansoni hypothetical protein 0.0047 0.0386 0.044
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0098 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0115 0.1106 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.0173 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0173 1
Schistosoma mansoni hypothetical protein 0.0047 0.0386 0.044
Loa Loa (eye worm) hypothetical protein 0.0049 0.0405 0.0461
Loa Loa (eye worm) hypothetical protein 0.0021 0.0098 0.0112
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0829 0.8767 1
Echinococcus granulosus Protein patched homolog 1 0.0049 0.0405 0.0461
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0326 0.0326
Echinococcus multilocularis replication factor c subunit 1 0.0011 0.00000034704 0.00000034704
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0173 0.0197
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0.00000034704 0.00000039586
Echinococcus multilocularis mitogen activated protein kinase 0.0829 0.8767 0.8767
Echinococcus granulosus Niemann Pick C1 protein 0.0164 0.1634 0.1863
Loa Loa (eye worm) hypothetical protein 0.0021 0.0098 0.0112
Schistosoma mansoni hypothetical protein 0.0042 0.0326 0.0372
Onchocerca volvulus 0.0058 0.0494 1
Entamoeba histolytica hypothetical protein 0.0042 0.0326 0.2949
Entamoeba histolytica acyl-coA synthetase, putative 0.0028 0.0173 0.1565
Schistosoma mansoni hypothetical protein 0.0047 0.0386 0.044
Echinococcus multilocularis Niemann Pick C1 protein 0.0115 0.1106 0.1106
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0011 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0829 0.8767 0.8767

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.558 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.366 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.31 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (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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