Detailed information for compound 264870

Basic information

Technical information
  • TDR Targets ID: 264870
  • Name: N-(2-dimethylaminoethyl)-9-[4-[3-[[4-(2-dimet hylaminoethylcarbamoyl)acridin-9-yl]amino]pro pylamino]butylamino]acridine-4-carboxamide
  • MW: 727.94 | Formula: C43H53N9O2
  • H donors: 5 H acceptors: 4 LogP: 6.62 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCNC(=O)c1cccc2c1nc1ccccc1c2NCCCNCCCCNc1c2ccccc2nc2c1cccc2C(=O)NCCN(C)C)C
  • InChi: 1S/C43H53N9O2/c1-51(2)28-26-47-42(53)34-18-11-16-32-38(30-14-5-7-20-36(30)49-40(32)34)45-24-10-9-22-44-23-13-25-46-39-31-15-6-8-21-37(31)50-41-33(39)17-12-19-35(41)43(54)48-27-29-52(3)4/h5-8,11-12,14-21,44H,9-10,13,22-29H2,1-4H3,(H,45,49)(H,46,50)(H,47,53)(H,48,54)
  • InChiKey: UOWZBRGRUYVYOS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-dimethylaminoethyl)-9-[4-[3-[[4-[(2-dimethylaminoethylamino)-oxomethyl]-9-acridinyl]amino]propylamino]butylamino]-4-acridinecarboxamide

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 multilocularis carbonic anhydrase 0.019 0.2145 0.2139
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0126 0.1262 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.005 0.0076
Echinococcus granulosus carbonic anhydrase 0.019 0.2145 0.2139
Loa Loa (eye worm) hypothetical protein 0.0436 0.5532 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.026 0.0542
Schistosoma mansoni carbonic anhydrase-related 0.019 0.2145 0.2139
Loa Loa (eye worm) hypothetical protein 0.0055 0.0289 0.0509
Brugia malayi hypothetical protein 0.0273 0.3294 0.7045
Plasmodium falciparum carbonic anhydrase 0.019 0.2145 1
Onchocerca volvulus 0.0055 0.0283 0.0836
Toxoplasma gondii hypothetical protein 0.0436 0.5532 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.019 0.2145 0.4582
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1262 0.3823
Brugia malayi phosphofructokinase 0.0126 0.1262 0.2688
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0126 0.1262 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0289 0.0603
Echinococcus multilocularis carbonic anhydrase 0.019 0.2145 0.2139
Echinococcus multilocularis 6 phosphofructokinase 0.0126 0.1262 0.1255
Schistosoma mansoni microtubule-associated protein tau 0.0761 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0374 0.4673 0.8445
Echinococcus multilocularis muscleblind protein 0.0173 0.1909 0.1903
Loa Loa (eye worm) 6-phosphofructokinase 0.0126 0.1262 0.227
Loa Loa (eye worm) hypothetical protein 0.0436 0.5532 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0374 0.4673 1
Brugia malayi Pre-SET motif family protein 0.0241 0.2843 0.6079
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0374 0.4673 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0374 0.4673 0.4669
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0008 0.0014
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.019 0.2145 0.4582
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.026 0.0253
Loa Loa (eye worm) hypothetical protein 0.0173 0.1909 0.3442
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.005 0.009
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0374 0.4673 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.019 0.2145 0.4582
Loa Loa (eye worm) hypothetical protein 0.0436 0.5532 1
Schistosoma mansoni hypothetical protein 0.0038 0.005 0.0042
Loa Loa (eye worm) hypothetical protein 0.0273 0.3294 0.595
Toxoplasma gondii hypothetical protein 0.019 0.2145 0.3878
Brugia malayi Muscleblind-like protein 0.0173 0.1909 0.4076
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1262 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.03 0.0627
Echinococcus granulosus carbonic anhydrase 0.019 0.2145 0.2139
Schistosoma mansoni hypothetical protein 0.0056 0.03 0.0293
Schistosoma mansoni carbonic anhydrase-related 0.019 0.2145 0.2139
Echinococcus granulosus tumor protein p63 0.0372 0.4658 0.4654
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1262 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.026 0.0253
Loa Loa (eye worm) hypothetical protein 0.019 0.2145 0.3869
Schistosoma mansoni survival motor neuron protein 0.0056 0.03 0.0293
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0034 0 0.5
Leishmania major carbonic anhydrase-like protein 0.0374 0.4673 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.026 0.0253
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.2843 0.5133
Loa Loa (eye worm) carbonic anhydrase 3 0.0374 0.4673 0.8445
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0374 0.4673 1
Schistosoma mansoni 6-phosphofructokinase 0.0126 0.1262 0.1255
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.019 0.2145 0.4582
Trichomonas vaginalis set domain proteins, putative 0.0274 0.3301 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0374 0.4673 1
Schistosoma mansoni hypothetical protein 0.019 0.2145 0.2139
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0126 0.1262 0.5
Brugia malayi 6-phosphofructokinase 0.0126 0.1262 0.2688
Loa Loa (eye worm) hypothetical protein 0.0173 0.1909 0.3442
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0289 0.0509
Loa Loa (eye worm) hypothetical protein 0.019 0.2145 0.3869
Echinococcus granulosus survival motor neuron protein 1 0.0273 0.3294 0.3289
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1262 0.3823
Onchocerca volvulus 0.0274 0.3301 1
Echinococcus multilocularis tumor protein p63 0.0372 0.4658 0.4654
Schistosoma mansoni carbonic anhydrase-related 0.019 0.2145 0.2139
Echinococcus granulosus 6 phosphofructokinase 0.0126 0.1262 0.1255
Echinococcus multilocularis carbonic anhydrase 0.019 0.2145 0.2139
Echinococcus multilocularis microtubule associated protein 2 0.0761 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0436 0.5532 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0289 0.0603
Schistosoma mansoni 6-phosphofructokinase 0.0126 0.1262 0.1255
Loa Loa (eye worm) phosphofructokinase 0.0126 0.1262 0.227
Loa Loa (eye worm) hypothetical protein 0.019 0.2145 0.3869
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.026 0.0253
Echinococcus granulosus muscleblind protein 0.0173 0.1909 0.1903
Echinococcus multilocularis carbonic anhydrase II 0.0374 0.4673 0.4669
Mycobacterium ulcerans 6-phosphofructokinase 0.0126 0.1262 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0273 0.3294 0.3289
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0374 0.4673 0.4669
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.026 0.0458
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.026 0.0253
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1262 0.3823
Schistosoma mansoni carbonic anhydrase 0.019 0.2145 0.2139
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1262 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0126 0.1262 0.227
Echinococcus granulosus carbonic anhydrase 0.019 0.2145 0.2139
Onchocerca volvulus 0.0056 0.03 0.0888
Plasmodium vivax SET domain protein, putative 0.0035 0.0008 1
Echinococcus granulosus carbonic anhydrase II 0.0374 0.4673 0.4669
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.026 0.0253
Loa Loa (eye worm) hypothetical protein 0.0055 0.0283 0.0498
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.019 0.2145 0.3869
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.0283 0.0276
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.026 0.0253
Echinococcus multilocularis muscleblind protein 1 0.0173 0.1909 0.1903
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1262 0.3823
Brugia malayi 6-phosphofructokinase 0.0126 0.1262 0.2688
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.019 0.2145 0.4582

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 250 uM Cytotoxicity in human leukaemic CCRF-CEM cells. ChEMBL. 14667232
IC50 (functional) = 250 uM Cytotoxicity in human leukaemic CCRF-CEM cells. ChEMBL. 14667232

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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