Detailed information for compound 302201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 677.766 | Formula: C29H31N3O10S3
  • H donors: 2 H acceptors: 9 LogP: 3.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC1=C[C@@H](OC(=O)Oc2ccc(cc2)[N+](=O)[O-])C(=O)C=CC=Cc2nc([C@H](NC(=O)C[C@@]3(CC1)[SH2+]([O-])SC(=O)[C@@]3(C)O)C)sc2
  • InChi: 1S/C29H29N3O10S3/c1-17-12-13-29(28(3,37)26(35)44-45(29)40)15-24(34)30-18(2)25-31-19(16-43-25)6-4-5-7-22(33)23(14-17)42-27(36)41-21-10-8-20(9-11-21)32(38)39/h4-11,14,16,18,23,37H,12-13,15H2,1-3H3,(H,30,34)/b6-4-,7-5+,17-14+/t18-,23-,28+,29-,45+/m1/s1
  • InChiKey: IOPJCAMLFOCAHK-CCTHSGQISA-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 conserved hypothetical protein 0.0006 0.042 0.0127
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0531 0.0276
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0047 0.7744 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0047 0.7744 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0819 0.0645
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.2586 0.3046
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0531 0.0276
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.2586 0.3046
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0839 0.0692
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.0127
Echinococcus multilocularis cpg binding protein 0.003 0.4619 0.5788
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.3672 0.4511
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.0127
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.0127
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.2586 0.2956
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.2586 0.3046
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.2586 0.3046
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.3672 0.4511
Schistosoma mansoni cpg binding protein 0.003 0.4619 0.4619
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.2027 0.2292
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0047 0.7744 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.3672 0.4511
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.0127
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0006 0.0326 0.0326
Brugia malayi hypothetical protein 0.0016 0.2114 0.2338
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.0127
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0006 0.0326 0.0326
Schistosoma mansoni cpg binding protein 0.003 0.4619 0.4619
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0839 0.0692
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0047 0.7744 1
Schistosoma mansoni ap endonuclease 0.0018 0.2586 0.2586
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0006 0.0326 0.0326
Brugia malayi hypothetical protein 0.0024 0.3672 0.4376
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.0127
Schistosoma mansoni hypothetical protein 0.0015 0.2027 0.2027
Echinococcus granulosus cpg binding protein 0.003 0.4619 0.5788
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0006 0.0326 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.2027 0.2027
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.7972 1
Giardia lamblia Methionine aminopeptidase 0.0047 0.7744 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0531 0.0276
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0006 0.0326 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.2586 0.3046
Schistosoma mansoni cpg binding protein 0.0028 0.4331 0.4331
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.2027 0.2224
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.522 0.6401
Leishmania major hypothetical protein, conserved 0.0024 0.3672 0.4511
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.2027 0.2292
Loa Loa (eye worm) hypothetical protein 0.0033 0.522 0.6401
Brugia malayi Latrophilin receptor protein 2 0.0015 0.2027 0.2224
Onchocerca volvulus 0.0028 0.4331 0.5399
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.7972 1
Leishmania major methionine aminopeptidase 2, putative 0.0047 0.7744 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.2586 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0531 0.0531
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0047 0.7744 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.2586 0.3046
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.2586 0.3046
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.0127
Loa Loa (eye worm) initiation factor 2-associated protein 0.0047 0.7744 0.9702
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.0127
Echinococcus multilocularis methionyl aminopeptidase 2 0.0047 0.7744 1
Trichomonas vaginalis helicase, putative 0.0006 0.042 0.0127
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.2586 0.3046
Schistosoma mansoni ap endonuclease 0.0018 0.2586 0.2586
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.2586 0.3046
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0047 0.7744 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0006 0.0326 0.0326
Echinococcus granulosus methionyl aminopeptidase 2 0.0047 0.7744 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0006 0.0326 0.0326
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.0127
Plasmodium falciparum methionine aminopeptidase 2 0.0047 0.7744 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.0127
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.3672 0.4511
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.2586 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.042 0.0127
Schistosoma mansoni peptidase 0.0006 0.0326 0.0326
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0839 0.0671
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0047 0.7744 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.3672 0.4376
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.0127
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.2586 0.3046
Schistosoma mansoni hypothetical protein 0.0015 0.2027 0.2027
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0006 0.0326 0.0326
Schistosoma mansoni hypothetical protein 0.0033 0.522 0.522
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.3672 0.4511
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.2586 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0047 0.7744 0.8698
Plasmodium vivax methionine aminopeptidase 2, putative 0.0047 0.7744 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.0127
Brugia malayi CXXC zinc finger family protein 0.0028 0.4331 0.5238
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0006 0.0326 0.0326
Echinococcus granulosus GPCR family 2 0.0015 0.2027 0.2292
Schistosoma mansoni hypothetical protein 0.0015 0.2027 0.2027
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8854 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.2027 0.2224
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.2586 0.2956
Echinococcus multilocularis GPCR, family 2 0.0015 0.2027 0.2292
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0006 0.0326 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.2027 0.2224
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.3672 0.4511
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.7972 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.2027 0.2292
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.042 0.0127
Loa Loa (eye worm) hypothetical protein 0.0048 0.7972 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0047 0.7744 0.7744
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.2027 0.2292
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0047 0.7744 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.2586 0.3046
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.2586 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0047 0.7744 1
Schistosoma mansoni hypothetical protein 0.0011 0.1247 0.1247
Brugia malayi initiation factor 2-associated protein. 0.0047 0.7744 0.9702
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0006 0.0326 0.0326
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.1247 0.1242
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.3672 0.3924
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.0127
Chlamydia trachomatis aminopeptidase P 0.0006 0.0326 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0531 0.0276
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4331 0.5238
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.2586 0.3046
Chlamydia trachomatis methionine aminopeptidase 0.0006 0.0326 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0047 0.7744 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.0127
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.1247 0.1242
Toxoplasma gondii exonuclease III APE 0.0018 0.2586 0.265

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.022 uM In vitro antiproliferative activity against human uterine carcinoma HeLa S3 cells. ChEMBL. 9871510
ILSmax (functional) = 57 % In vivo antitumor activity of compound was tested as maximal increase in life span (ILSmax) against lymphocytic leukemia P388 in mice ChEMBL. 9871510
Optimal dose (functional) = 2 mg kg-1 Compound was tested in vivo for antitumor activity against lymphocytic leukemia P388 in mice ChEMBL. 9871510

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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