Detailed information for compound 1591160

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 620.537 | Formula: C31H34BrN5O4
  • H donors: 2 H acceptors: 4 LogP: 4.33 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1CN(c2c1c1ccccc1c(c2)N)C(=O)/C=C/c1ccc(cc1)C[N+](Cc1ccc(n1C)[N+](=O)[O-])(C)C.[Br-]
  • InChi: 1S/C31H34N5O4.BrH/c1-33-24(13-14-29(33)35(39)40)19-36(2,3)18-22-10-8-21(9-11-22)12-15-30(38)34-17-23(20-37)31-26-7-5-4-6-25(26)27(32)16-28(31)34;/h4-16,23,37H,17-20,32H2,1-3H3;1H/q+1;/p-1/b15-12+;
  • InChiKey: VIVIGKXBMBHGLA-JRUHLWALSA-M  


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
Echinococcus granulosus CTD small phosphatase protein like 0.0013 0.0077 0.0077
Entamoeba histolytica hypothetical protein, conserved 0.0023 0.021 0.0679
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0026 0.0026
Mycobacterium ulcerans chitinase/cellulase 0.0131 0.1713 0.7463
Leishmania major mitochondrial DNA polymerase beta 0.032 0.4318 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0151 0.1988 0.4507
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.0013 0.0077 0.0077
Mycobacterium tuberculosis Conserved hypothetical protein 0.0168 0.2225 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0517 0.1038
Loa Loa (eye worm) hypothetical protein 0.0023 0.021 0.0565
Loa Loa (eye worm) hypothetical protein 0.0088 0.1108 0.3326
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0692 0.192
Toxoplasma gondii hypothetical protein 0.0052 0.0609 0.166
Onchocerca volvulus 0.0245 0.328 1
Brugia malayi Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1 0.0013 0.0077 0.0164
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0245 0.328 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0153 0.039
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0088 0.1108 0.1108
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.0019 0.0153 0.0395
Trypanosoma brucei RNA helicase, putative 0.0223 0.2975 0.6833
Loa Loa (eye worm) hypothetical protein 0.0013 0.0075 0.0152
Echinococcus multilocularis 0.0013 0.0077 0.0077
Schistosoma mansoni cpg binding protein 0.0032 0.034 0.034
Onchocerca volvulus Putative endochitinase 0.0173 0.2285 0.6817
Echinococcus granulosus Carboxy terminal domain RNA polymerase II 0.0013 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0245 0.328 0.328
Echinococcus multilocularis Carboxy terminal domain RNA polymerase II 0.0013 0.0077 0.0077
Loa Loa (eye worm) chitinase I 0.0154 0.2028 0.6151
Loa Loa (eye worm) hypothetical protein 0.0019 0.0153 0.039
Brugia malayi Endochitinase 0.0173 0.2285 0.6942
Loa Loa (eye worm) hypothetical protein 0.0131 0.1713 0.5186
Brugia malayi hypothetical protein 0.0023 0.021 0.057
Schistosoma mansoni hypothetical protein 0.0013 0.0075 0.0075
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.032 0.4318 1
Plasmodium vivax chitinase 0.0023 0.021 0.0413
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0245 0.328 0.328
Schistosoma mansoni chitinase 0.0023 0.021 0.021
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.0653 0.1359
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0088 0.1108 0.1108
Schistosoma mansoni microtubule-associated protein tau 0.0731 1 1
Onchocerca volvulus Putative endochitinase 0.0023 0.021 0.0182
Loa Loa (eye worm) hypothetical protein 0.0023 0.021 0.0565
Schistosoma mansoni hypothetical protein 0.0088 0.1108 0.1108
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0316 0.0892
Loa Loa (eye worm) cuticular endochitinase 0.0154 0.2028 0.6151
Loa Loa (eye worm) hypothetical protein 0.0245 0.328 1
Plasmodium vivax hypothetical protein, conserved 0.0245 0.328 1
Loa Loa (eye worm) apoptosis regulator protein 0.0088 0.1108 0.3326
Echinococcus granulosus Glycoside hydrolase chitinase domain containing protein 1 0.0023 0.021 0.021
Onchocerca volvulus Putative endochitinase 0.0173 0.2285 0.6817
Trichomonas vaginalis chitinase, putative 0.0023 0.021 1
Echinococcus multilocularis microtubule associated protein 2 0.0731 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.032 0.4318 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0088 0.1108 0.1108
Schistosoma mansoni apoptosis regulator bax 0.0088 0.1108 0.1108
Loa Loa (eye worm) hypothetical protein 0.0019 0.0153 0.039
Brugia malayi Glycosyl hydrolases family 18 protein 0.0023 0.021 0.057
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0151 0.1988 0.4507
Echinococcus multilocularis Glycoside hydrolase, chitinase domain containing protein 1 0.0023 0.021 0.021
Echinococcus granulosus dnaJ subfamily B 0.0433 0.5885 0.5885
Loa Loa (eye worm) hypothetical protein 0.0019 0.0153 0.039
Onchocerca volvulus 0.003 0.0316 0.0522
Loa Loa (eye worm) hypothetical protein 0.0019 0.0153 0.039
Loa Loa (eye worm) microfilarial chitinase 0.015 0.1971 0.5976
Brugia malayi hypothetical protein 0.0023 0.021 0.057
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0151 0.1988 0.4507
Echinococcus multilocularis cpg binding protein 0.0032 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.0013 0.0077 0.0158
Onchocerca volvulus 0.0245 0.328 1
Mycobacterium ulcerans hypothetical protein 0.0168 0.2225 1
Leishmania major chitinase 0.0154 0.2028 0.4599
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.0019 0.0153 0.0395
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0088 0.1108 0.1108
Brugia malayi Glycosyl hydrolases family 18 protein 0.0023 0.021 0.057
Schistosoma mansoni hypothetical protein 0.0088 0.1108 0.1108
Giardia lamblia Nuclear LIM interactor-interacting factor 1 0.0013 0.0077 0.5
Loa Loa (eye worm) chitin binding Peritrophin-A domain-containing protein 0.0019 0.0153 0.039
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0245 0.328 0.328
Trypanosoma brucei mitochondrial DNA polymerase beta 0.032 0.4318 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0088 0.1108 0.1108
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.0019 0.0153 0.0395
Loa Loa (eye worm) hypothetical protein 0.0019 0.0153 0.039
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0088 0.1108 0.3329
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.0788 0.0788
Plasmodium falciparum conserved protein, unknown function 0.0245 0.328 1
Onchocerca volvulus Putative chitinase 0.0023 0.021 0.0182
Entamoeba histolytica chitinase, putative 0.0154 0.2028 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0517 0.1038
Loa Loa (eye worm) chitin binding Peritrophin-A domain-containing protein 0.0019 0.0153 0.039
Schistosoma mansoni cpg binding protein 0.0032 0.034 0.034
Mycobacterium ulcerans chitinase/cellulase 0.0131 0.1713 0.7463
Brugia malayi CXXC zinc finger family protein 0.003 0.0316 0.0897
Brugia malayi endochitinase 0.0173 0.2285 0.6942
Schistosoma mansoni cpg binding protein 0.003 0.0316 0.0316
Brugia malayi endochitinase 0.0154 0.2028 0.6153
Plasmodium falciparum chitinase 0.0023 0.021 0.0413
Schistosoma mansoni hypothetical protein 0.0088 0.1108 0.1108
Onchocerca volvulus Putative endochitinase 0.0173 0.2285 0.6817
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0245 0.328 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0153 0.039
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.0517 0.1038
Echinococcus granulosus cpg binding protein 0.0032 0.034 0.034
Schistosoma mansoni hypothetical protein 0.0433 0.5885 0.5885
Onchocerca volvulus Putative endochitinase 0.0154 0.2028 0.5995
Schistosoma mansoni hypothetical protein 0.0223 0.2975 0.2975
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0517 0.1038
Onchocerca volvulus Putative endochitinase 0.0154 0.2028 0.5995
Loa Loa (eye worm) glycosyl hydrolase family 18 protein 0.0023 0.021 0.0565
Loa Loa (eye worm) hypothetical protein 0.0019 0.0153 0.039
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.0019 0.0153 0.0395
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.0013 0.0077 0.0077
Echinococcus multilocularis dnaJ subfamily B 0.0433 0.5885 0.5885
Toxoplasma gondii hypothetical protein 0.0245 0.328 1
Brugia malayi Endochitinase 0.0023 0.021 0.057

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 18.8 % Induction of weight loss in C3H/HeN mouse at 37.8 umol/kg, ip after 60 days (Rvb = 31.5 +/- 8.2 %) ChEMBL. 22200344
Activity (functional) = 23.7 % Induction of weight loss in C3H/HeN mouse at 12.6 umol/kg, ip after 60 days (Rvb = 18.8 +/- 1.8 %) ChEMBL. 22200344

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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