Detailed information for compound 1797566

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.915 | Formula: C29H28BrClN4O3
  • H donors: 2 H acceptors: 3 LogP: 7.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)C1=C(N)N(Nc2ccc(cc2)Br)C2=C(C1c1cc3ccccc3nc1Cl)C(=O)CC(C2)(C)C
  • InChi: 1S/C29H28BrClN4O3/c1-4-38-28(37)25-23(19-13-16-7-5-6-8-20(16)33-26(19)31)24-21(14-29(2,3)15-22(24)36)35(27(25)32)34-18-11-9-17(30)10-12-18/h5-13,23,34H,4,14-15,32H2,1-3H3
  • InChiKey: GGVJYRJHIVAELF-UHFFFAOYSA-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
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0134 0.2985 0.4169
Echinococcus multilocularis pyruvate kinase 0.0055 0.1162 0.1151
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0089 0.0078
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0134 0.2985 0.4169
Onchocerca volvulus Pyruvate kinase homolog 0.0107 0.2368 0.3303
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1013 0.3582
Onchocerca volvulus 0.0314 0.7145 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0066 0.0054
Trichomonas vaginalis pyruvate kinase, putative 0.0107 0.2368 1
Loa Loa (eye worm) hypothetical protein 0.018 0.4049 0.5667
Plasmodium vivax pyruvate kinase, putative 0.0107 0.2368 1
Brugia malayi Smad1 0.0009 0.0089 0.0316
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0109 0.0097
Mycobacterium ulcerans hypothetical protein 0.0186 0.4172 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1013 0.1417
Trypanosoma cruzi pyruvate kinase 2, putative 0.0107 0.2368 0.3303
Schistosoma mansoni pyruvate kinase 0.0055 0.1162 0.1151
Brugia malayi MH2 domain containing protein 0.0009 0.0089 0.0316
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0309 0.7023 0.9828
Brugia malayi Pyruvate kinase, muscle isozyme 0.0107 0.2368 0.8376
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Schistosoma mansoni cpg binding protein 0.0033 0.064 0.0629
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.005 0.0163
Echinococcus multilocularis smad 0.0009 0.0089 0.0078
Trypanosoma brucei pyruvate kinase 1 0.0107 0.2368 0.3303
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0066 0.0054
Echinococcus multilocularis Smad4 0.0009 0.0089 0.0078
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0089 0.0078
Echinococcus granulosus pyruvate kinase 0.0107 0.2368 0.2359
Trypanosoma brucei pyruvate kinase 1, putative 0.0107 0.2368 0.3303
Schistosoma mansoni cpg binding protein 0.0033 0.064 0.0629
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0314 0.7145 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Loa Loa (eye worm) phosphoglycerate mutase 0.0005 0.0012 0.0017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1013 0.1002
Brugia malayi MH2 domain containing protein 0.0009 0.0089 0.0316
Onchocerca volvulus Pyruvate kinase homolog 0.0107 0.2368 0.3303
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0309 0.7023 0.9828
Loa Loa (eye worm) hypothetical protein 0.0107 0.2368 0.3314
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1013 0.1002
Mycobacterium leprae Probable pyruvate kinase PykA 0.0107 0.2368 1
Echinococcus granulosus Smad4 0.0009 0.0089 0.0078
Trichomonas vaginalis helicase, putative 0.0007 0.005 0.0163
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0033 0.0639 0.2261
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0109 0.0097
Schistosoma mansoni smad 0.0009 0.0089 0.0078
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0134 0.2985 0.4169
Loa Loa (eye worm) hypothetical protein 0.0075 0.1618 0.2264
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1013 0.1002
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.0017
Loa Loa (eye worm) pyruvate kinase 0.0023 0.0412 0.0576
Schistosoma mansoni hypothetical protein 0.0181 0.4078 0.4071
Trypanosoma cruzi pyruvate kinase 2, putative 0.0107 0.2368 0.3303
Brugia malayi pyruvate kinase 0.0023 0.0412 0.1456
Brugia malayi Pyruvate kinase, M2 isozyme 0.0107 0.2368 0.8376
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0066 0.0054
Brugia malayi pyruvate kinase, muscle isozyme 0.0023 0.0412 0.1456
Schistosoma mansoni pyruvate kinase 0.0107 0.2368 0.2359
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0314 0.7145 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Echinococcus multilocularis pyruvate kinase 0.0085 0.1846 0.1836
Echinococcus multilocularis pyruvate kinase 0.0107 0.2368 0.2359
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0107 0.2368 1
Entamoeba histolytica pyruvate kinase, putative 0.0075 0.1618 0.3861
Chlamydia trachomatis pyruvate kinase 0.0107 0.2368 1
Loa Loa (eye worm) hypothetical protein 0.0314 0.7145 1
Echinococcus granulosus pyruvate kinase 0.0055 0.1162 0.1151
Echinococcus multilocularis pyruvate kinase 0.0055 0.1162 0.1151
Treponema pallidum phosphoglyceromutase 0.0005 0.0012 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0314 0.7145 0.7142
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.0017
Brugia malayi UBASH3A protein homolog 0.0005 0.0012 0.0042
Trichomonas vaginalis pyruvate kinase, putative 0.0107 0.2368 1
Echinococcus multilocularis pyruvate kinase 0.0055 0.1162 0.1151
Plasmodium vivax pyruvate kinase 2, putative 0.0055 0.1162 0.488
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.2827 0.3957
Echinococcus multilocularis geminin 0.0181 0.4078 0.4071
Schistosoma mansoni smad1 5 8 and 0.0009 0.0089 0.0078
Toxoplasma gondii pyruvate kinase PyK1 0.0107 0.2368 1
Schistosoma mansoni hypothetical protein 0.0438 1 1
Brugia malayi MH1 domain containing protein 0.0009 0.0089 0.0316
Echinococcus multilocularis cpg binding protein 0.0033 0.064 0.0629
Echinococcus granulosus geminin 0.0181 0.4078 0.4071
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1013 0.1002
Loa Loa (eye worm) histone methyltransferase 0.001 0.0109 0.0152
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.005 0.0163
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0186 0.4172 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Schistosoma mansoni cpg binding protein 0.0031 0.0599 0.0588
Plasmodium falciparum pyruvate kinase 0.0107 0.2368 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0309 0.7023 0.9828
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0106 0.0375
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Loa Loa (eye worm) pyruvate kinase 0.0107 0.2368 0.3314
Schistosoma mansoni hypothetical protein 0.0181 0.4078 0.4071
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0134 0.2985 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0309 0.7023 0.9828
Schistosoma mansoni 6-phosphofructokinase 0.0314 0.7145 0.7142
Echinococcus granulosus pyruvate kinase 0.0107 0.2368 0.2359
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1013 0.1002
Mycobacterium ulcerans pyruvate kinase 0.0107 0.2368 0.5664
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1013 0.1002
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0066 0.0054
Echinococcus multilocularis pyruvate kinase 0.0107 0.2368 0.2359
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0066 0.0054
Giardia lamblia Hypothetical protein 0.0186 0.4172 1
Schistosoma mansoni smad1 5 8 and 0.0009 0.0089 0.0078
Schistosoma mansoni smad1 5 8 and 0.0009 0.0089 0.0078
Onchocerca volvulus 0.0031 0.0599 0.0823
Echinococcus multilocularis dnaJ subfamily B 0.0438 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Loa Loa (eye worm) Smad1 0.0009 0.0089 0.0125
Echinococcus granulosus cpg binding protein 0.0033 0.064 0.0629
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0089 0.0125
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0314 0.7145 1
Leishmania major pyruvate kinase 0.0107 0.2368 0.3303
Brugia malayi phosphoglycerate mutase family protein 0.0005 0.0012 0.0042
Giardia lamblia Pyruvate kinase 0.0107 0.2368 0.4008
Schistosoma mansoni pyruvate kinase 0.0107 0.2368 0.2359
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Echinococcus granulosus pyruvate kinase 0.0055 0.1162 0.1151
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.2827 0.3957
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0599 0.0839
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.0017
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0314 0.7145 0.7142
Schistosoma mansoni Smad4 0.0009 0.0089 0.0078
Loa Loa (eye worm) hypothetical protein 0.0309 0.7023 0.9829
Onchocerca volvulus Pyruvate kinase homolog 0.0107 0.2368 0.3303
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1013 0.1002
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0089 0.0078
Loa Loa (eye worm) pyruvate kinase 0.0107 0.2368 0.3314
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0089 0.0125
Brugia malayi MH2 domain containing protein 0.0127 0.2827 1
Brugia malayi CXXC zinc finger family protein 0.0031 0.0599 0.2119
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1395 0.1385
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0089 0.0078
Loa Loa (eye worm) pyruvate kinase-PB 0.0075 0.1618 0.2264
Loa Loa (eye worm) pyruvate kinase 0.0107 0.2368 0.3314
Echinococcus granulosus smad 0.0009 0.0089 0.0078
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.0017
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0314 0.7145 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.1234 0.5188
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0186 0.4172 1
Toxoplasma gondii pyruvate kinase PyKII 0.0055 0.1162 0.488
Leishmania major pyruvate kinase 0.0107 0.2368 0.3303
Giardia lamblia Hypothetical protein 0.0186 0.4172 1
Brugia malayi phosphoglycerate mutase family protein 0.0005 0.0012 0.0042
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Plasmodium falciparum pyruvate kinase 2 0.0055 0.1162 0.488
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0089 0.0078
Echinococcus granulosus pyruvate kinase 0.0055 0.1162 0.1151
Brugia malayi MH1 domain containing protein 0.0009 0.0089 0.0316

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 100 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 assessed as growth inhibition after overnight incubation by NCCLS broth microdilution method ChEMBL. No reference
MIC (functional) > 1000 ug ml-1 Antifungal activity against Candida albicans MTCC 227 assessed as growth inhibition after overnight incubation by NCCLS broth microdilution method 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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