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
Schistosoma mansoni smad1 5 8 and 0.0009 0.0089 0.0078
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.0017
Echinococcus granulosus Smad4 0.0009 0.0089 0.0078
Toxoplasma gondii pyruvate kinase PyKII 0.0055 0.1162 0.488
Loa Loa (eye worm) hypothetical protein 0.0075 0.1618 0.2264
Trichomonas vaginalis pyruvate kinase, putative 0.0107 0.2368 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0186 0.4172 1
Schistosoma mansoni smad1 5 8 and 0.0009 0.0089 0.0078
Loa Loa (eye worm) hypothetical protein 0.0107 0.2368 0.3314
Loa Loa (eye worm) histone methyltransferase 0.001 0.0109 0.0152
Echinococcus granulosus pyruvate kinase 0.0055 0.1162 0.1151
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1013 0.1002
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0314 0.7145 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0309 0.7023 0.9828
Leishmania major pyruvate kinase 0.0107 0.2368 0.3303
Trichomonas vaginalis helicase, putative 0.0007 0.005 0.0163
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0314 0.7145 1
Plasmodium vivax pyruvate kinase, putative 0.0107 0.2368 1
Giardia lamblia Hypothetical protein 0.0186 0.4172 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0089 0.0078
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0066 0.0054
Trichomonas vaginalis pyruvate kinase, putative 0.0107 0.2368 1
Leishmania major pyruvate kinase 0.0107 0.2368 0.3303
Loa Loa (eye worm) hypothetical protein 0.018 0.4049 0.5667
Toxoplasma gondii pyruvate kinase PyK1 0.0107 0.2368 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.0017
Brugia malayi MH1 domain containing protein 0.0009 0.0089 0.0316
Echinococcus multilocularis pyruvate kinase 0.0107 0.2368 0.2359
Loa Loa (eye worm) pyruvate kinase-PB 0.0075 0.1618 0.2264
Schistosoma mansoni hypothetical protein 0.0181 0.4078 0.4071
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1013 0.1417
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0066 0.0054
Loa Loa (eye worm) Smad1 0.0009 0.0089 0.0125
Chlamydia trachomatis pyruvate kinase 0.0107 0.2368 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.0017
Brugia malayi Pyruvate kinase, M2 isozyme 0.0107 0.2368 0.8376
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
Loa Loa (eye worm) pyruvate kinase 0.0107 0.2368 0.3314
Plasmodium falciparum pyruvate kinase 2 0.0055 0.1162 0.488
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Trypanosoma cruzi pyruvate kinase 2, putative 0.0107 0.2368 0.3303
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0107 0.2368 1
Mycobacterium ulcerans hypothetical protein 0.0186 0.4172 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0066 0.0054
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Brugia malayi CXXC zinc finger family protein 0.0031 0.0599 0.2119
Schistosoma mansoni cpg binding protein 0.0033 0.064 0.0629
Echinococcus multilocularis pyruvate kinase 0.0055 0.1162 0.1151
Echinococcus multilocularis geminin 0.0181 0.4078 0.4071
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0033 0.0639 0.2261
Echinococcus granulosus smad 0.0009 0.0089 0.0078
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0134 0.2985 0.4169
Schistosoma mansoni cpg binding protein 0.0031 0.0599 0.0588
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0186 0.4172 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1013 0.1002
Schistosoma mansoni smad1 5 8 and 0.0009 0.0089 0.0078
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0089 0.0125
Schistosoma mansoni cpg binding protein 0.0033 0.064 0.0629
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0106 0.0375
Echinococcus multilocularis Smad4 0.0009 0.0089 0.0078
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
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0599 0.0839
Schistosoma mansoni Smad4 0.0009 0.0089 0.0078
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0309 0.7023 0.9828
Echinococcus granulosus cpg binding protein 0.0033 0.064 0.0629
Echinococcus multilocularis pyruvate kinase 0.0107 0.2368 0.2359
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1013 0.1002
Brugia malayi UBASH3A protein homolog 0.0005 0.0012 0.0042
Brugia malayi MH2 domain containing protein 0.0127 0.2827 1
Echinococcus multilocularis smad 0.0009 0.0089 0.0078
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0089 0.0078
Onchocerca volvulus Pyruvate kinase homolog 0.0107 0.2368 0.3303
Brugia malayi pyruvate kinase, muscle isozyme 0.0023 0.0412 0.1456
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.005 0.0163
Schistosoma mansoni pyruvate kinase 0.0107 0.2368 0.2359
Echinococcus granulosus pyruvate kinase 0.0107 0.2368 0.2359
Loa Loa (eye worm) pyruvate kinase 0.0023 0.0412 0.0576
Trypanosoma brucei pyruvate kinase 1, putative 0.0107 0.2368 0.3303
Plasmodium falciparum pyruvate kinase 0.0107 0.2368 1
Loa Loa (eye worm) hypothetical protein 0.0309 0.7023 0.9829
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.2827 0.3957
Echinococcus granulosus pyruvate kinase 0.0055 0.1162 0.1151
Echinococcus granulosus geminin 0.0181 0.4078 0.4071
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) transcription factor SMAD2 0.0127 0.2827 0.3957
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0314 0.7145 0.7142
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0109 0.0097
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0089 0.0078
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.005 0.0163
Echinococcus multilocularis pyruvate kinase 0.0055 0.1162 0.1151
Echinococcus granulosus pyruvate kinase 0.0107 0.2368 0.2359
Trypanosoma brucei pyruvate kinase 1 0.0107 0.2368 0.3303
Plasmodium vivax pyruvate kinase 2, putative 0.0055 0.1162 0.488
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1013 0.1002
Echinococcus multilocularis cpg binding protein 0.0033 0.064 0.0629
Schistosoma mansoni hypothetical protein 0.0438 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1395 0.1385
Trypanosoma cruzi pyruvate kinase 2, putative 0.0107 0.2368 0.3303
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.005 0.0163
Brugia malayi MH1 domain containing protein 0.0009 0.0089 0.0316
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0314 0.7145 1
Echinococcus multilocularis pyruvate kinase 0.0085 0.1846 0.1836
Loa Loa (eye worm) hypothetical protein 0.0314 0.7145 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0314 0.7145 0.7142
Brugia malayi Smad1 0.0009 0.0089 0.0316
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0089 0.0078
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0066 0.0054
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0309 0.7023 0.9828
Entamoeba histolytica pyruvate kinase, putative 0.0075 0.1618 0.3861
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1013 0.3582
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.005 0.0163
Brugia malayi phosphoglycerate mutase family protein 0.0005 0.0012 0.0042
Brugia malayi pyruvate kinase 0.0023 0.0412 0.1456
Onchocerca volvulus 0.0314 0.7145 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0107 0.2368 1
Mycobacterium ulcerans pyruvate kinase 0.0107 0.2368 0.5664
Loa Loa (eye worm) pyruvate kinase 0.0107 0.2368 0.3314
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.0017
Giardia lamblia Pyruvate kinase 0.0107 0.2368 0.4008
Echinococcus multilocularis dnaJ subfamily B 0.0438 1 1
Echinococcus multilocularis pyruvate kinase 0.0055 0.1162 0.1151
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.1234 0.5188
Brugia malayi MH2 domain containing protein 0.0009 0.0089 0.0316
Onchocerca volvulus Pyruvate kinase homolog 0.0107 0.2368 0.3303
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) MH1 domain-containing protein 0.0009 0.0089 0.0125
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0134 0.2985 0.4169
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1013 0.1002
Schistosoma mansoni pyruvate kinase 0.0055 0.1162 0.1151
Loa Loa (eye worm) pyruvate kinase 0.0107 0.2368 0.3314
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0134 0.2985 0.4169
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0066 0.0054
Brugia malayi phosphoglycerate mutase family protein 0.0005 0.0012 0.0042
Schistosoma mansoni smad 0.0009 0.0089 0.0078
Onchocerca volvulus 0.0031 0.0599 0.0823
Schistosoma mansoni hypothetical protein 0.0181 0.4078 0.4071
Echinococcus granulosus pyruvate kinase 0.0055 0.1162 0.1151
Treponema pallidum phosphoglyceromutase 0.0005 0.0012 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0089 0.0078
Loa Loa (eye worm) phosphoglycerate mutase 0.0005 0.0012 0.0017
Brugia malayi MH2 domain containing protein 0.0009 0.0089 0.0316
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0314 0.7145 1
Onchocerca volvulus Pyruvate kinase homolog 0.0107 0.2368 0.3303
Schistosoma mansoni pyruvate kinase 0.0107 0.2368 0.2359
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0109 0.0097
Giardia lamblia Hypothetical protein 0.0186 0.4172 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0134 0.2985 0.4169
Schistosoma mansoni 6-phosphofructokinase 0.0314 0.7145 0.7142

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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