Detailed information for compound 1004235

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.649 | Formula: C33H35N3O4
  • H donors: 3 H acceptors: 3 LogP: 4.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@H]([C@@H]3[C@]2(C(=O)N[C@H]3Cc2c[nH]c3c2cccc3)c2[nH]c(C(=O)C(=O)/C(=C/1)/C)cc2)C
  • InChi: 1S/C33H35N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30,34-35H,8,15H2,1-4H3,(H,36,39)/b10-7+,18-14+/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1
  • InChiKey: VOLUCNCCBUTEQO-KOHYOEEMSA-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
Trichomonas vaginalis Phospholipase C precursor, putative 0.0004 0.0027 0.0027
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.2773 0.2754
Schistosoma mansoni ap endonuclease 0.0019 0.1652 0.1629
Trichomonas vaginalis CAMK family protein kinase 0.0095 1 1
Echinococcus granulosus cpg binding protein 0.0031 0.2953 0.2934
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.4645 0.463
Trichomonas vaginalis CAMK family protein kinase 0.0095 1 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0027 0.0027
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.6188 0.6178
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.1652 1
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.4756 0.4756
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.1652 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4645 0.463
Trichomonas vaginalis CAMK family protein kinase 0.0095 1 1
Giardia lamblia Kinase, PLK 0.0095 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0095 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.6188 0.6178
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4645 0.463
Echinococcus multilocularis cpg binding protein 0.0031 0.2953 0.2934
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0331 0.0331
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0331 0.0331
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0095 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.04 0.0374
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.6188 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.1652 0.1629
Schistosoma mansoni cpg binding protein 0.0031 0.2953 0.2934
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0331 0.0331
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.1652 0.1629
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0331 0.0331
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.1652 0.1629
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.5597 0.9041
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0027 0.0027
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.1652 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0027 0.0027
Schistosoma mansoni kinase 0.0048 0.4894 0.488
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0331 0.0331
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.04 0.0374
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.4756 0.4756
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0069 0.0042
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.058 0.0555
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.6188 0.6178
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0004 0.0027 0.0027
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0331 0.0331
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.6188 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.1652 0.1629
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.6188 1
Toxoplasma gondii exonuclease III APE 0.0019 0.1652 0.2637
Trypanosoma brucei polo-like protein kinase 0.0095 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.1652 0.1652
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0593 0.0567
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.4645 0.463
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.1652 0.1629
Brugia malayi CXXC zinc finger family protein 0.0029 0.2773 0.2754
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.6313 0.6303
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.6188 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.6188 0.6178
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0004 0.0027 0.0027
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0593 0.0567
Schistosoma mansoni cpg binding protein 0.0031 0.2953 0.2934
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 1 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.04 0.0374
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4645 0.463
Schistosoma mansoni cpg binding protein 0.0029 0.2773 0.2754
Trichomonas vaginalis CAMK family protein kinase 0.0095 1 1
Onchocerca volvulus 0.0029 0.2773 0.2754
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.4645 0.463
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0593 0.0567
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.6188 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.4645 0.463
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.4645 0.463
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.1652 0.1652
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0004 0.0027 0.0027
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.1652 0.1629
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.6188 0.6178
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.4645 0.463
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0331 0.0331
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0331 0.0331
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.04 0.0374
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.1652 0.1629
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.1652 1
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0004 0.0027 0.0027
Trichomonas vaginalis CAMK family protein kinase 0.0095 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.1652 0.1629
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 1 1
Schistosoma mansoni ap endonuclease 0.0019 0.1652 0.1629
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0004 0.0027 0.0027
Trichomonas vaginalis helicase, putative 0.0007 0.0331 0.0331
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.04 0.0374
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.1652 0.1629
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.1652 0.1629
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.1652 0.2637
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0331 0.0331

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 48 uM Cytotoxicity against human KB cells after 48 hrs by MTT assay ChEMBL. 16499339

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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