Detailed information for compound 1136777

Basic information

Technical information
  • TDR Targets ID: 1136777
  • Name: EU-0030269
  • MW: 626.722 | Formula: C34H34N4O6S
  • H donors: 2 H acceptors: 4 LogP: 3.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)CNC(=O)c1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC2CC(C1)c1n(C2)c(=O)ccc1
  • InChi: 1S/C34H34N4O6S/c1-22-5-7-23(8-6-22)18-35-34(40)25-9-11-30(37-19-24-15-26(21-37)29-3-2-4-33(39)38(29)20-24)28(16-25)36-45(41,42)27-10-12-31-32(17-27)44-14-13-43-31/h2-12,16-17,24,26,36H,13-15,18-21H2,1H3,(H,35,40)
  • InChiKey: LNGUCJYTXJNRCT-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
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0304 0.3273 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0114 0.1184 0.5466
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0033 0.0033
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0108 0.0108
Brugia malayi MH2 domain containing protein 0.0009 0.0033 0.0094
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1184 0.548
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.029 0.1342
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Trypanosoma cruzi polo-like protein kinase, putative 0.0203 0.2161 1
Brugia malayi RNA, U transporter 1 0.0093 0.095 0.269
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1036 0.153
Brugia malayi serine/threonine-protein kinase plk-2 0.0203 0.2161 0.6122
Trypanosoma brucei polo-like protein kinase 0.0203 0.2161 1
Schistosoma mansoni kinase 0.0103 0.1065 0.1065
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Echinococcus granulosus snurportin 1 0.0348 0.3751 0.3751
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0093 0.0137
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0222 0.0329
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0034 0.0034
Loa Loa (eye worm) CXXC zinc finger family protein 0.0064 0.0639 0.1704
Brugia malayi MH1 domain containing protein 0.0009 0.0033 0.0094
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0011 0.0056 0.0231
Toxoplasma gondii PPIC-type PPIASE domain-containing protein 0.0011 0.0056 0.0443
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Loa Loa (eye worm) hypothetical protein 0.0028 0.0237 0.0631
Loa Loa (eye worm) tumor suppressor 0.0327 0.353 0.941
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0203 0.2161 0.2161
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.0148 0.042
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0036 0.033 0.1503
Giardia lamblia Kinase, PLK 0.0203 0.2161 0.2989
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Brugia malayi MH1 domain containing protein 0.0009 0.0033 0.0094
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0033 0.0033
Trypanosoma brucei ULK family serine/threonine-protein kinase, putative 0.0007 0.0007 0.0034
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0024 0.0196 0.1538
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1184 0.548
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0033 0.0089
Echinococcus multilocularis Smad4 0.0009 0.0033 0.0033
Brugia malayi CXXC zinc finger family protein 0.0064 0.0639 0.1811
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0015 0.0093 0.0137
Toxoplasma gondii peptidylprolyl isomerase 0.0036 0.033 0.2599
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0114 0.1184 0.5466
Echinococcus multilocularis snurportin 1 0.0348 0.3751 0.3751
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0622 0.677 1
Trichomonas vaginalis rotamase, putative 0.0037 0.034 0.0502
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1184 0.548
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.001
Loa Loa (eye worm) hypothetical protein 0.0154 0.1623 0.4326
Plasmodium falciparum importin beta, putative 0.0033 0.029 1
Schistosoma mansoni smad 0.0009 0.0033 0.0033
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2161 0.3192
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0093 0.0137
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0093 0.0137
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1184 0.548
Echinococcus granulosus mixed lineage leukemia protein mll 0.0016 0.0108 0.0108
Entamoeba histolytica hypothetical protein 0.0026 0.0222 0.0329
Echinococcus multilocularis protein quaking 0.0028 0.0237 0.0237
Entamoeba histolytica Ran family GTPase 0.0024 0.0196 0.0289
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0203 0.2161 0.5761
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.2161 0.2161
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0222 0.0329
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0622 0.677 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.1413 0.3768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0622 0.677 1
Leishmania major GTP-binding protein, putative 0.0024 0.0196 0.0905
Echinococcus multilocularis cpg binding protein 0.0068 0.068 0.068
Plasmodium falciparum zinc finger protein, putative 0.0008 0.0016 0.0543
Loa Loa (eye worm) Smad1 0.0009 0.0033 0.0089
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0024 0.0196 0.6744
Treponema pallidum fructose-bisphosphate aldolase 0.0622 0.677 0.5
Loa Loa (eye worm) histone methyltransferase 0.002 0.0151 0.0403
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0196 0.0196
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.1413 0.3768
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Echinococcus multilocularis dnaJ subfamily B 0.0916 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2161 0.3192
Entamoeba histolytica serine/threonine protein kinase, putative 0.0203 0.2161 0.3192
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.002 0.0151 0.0151
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0203 0.2161 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0093 0.0137
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0622 0.677 1
Schistosoma mansoni smad1 5 8 and 0.0009 0.0033 0.0033
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0036 0.033 0.1503
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0016 0.0108 0.0108
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0033 0.0033
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0018 0.0027
Onchocerca volvulus Serine\/threonine kinase homolog 0.0203 0.2161 1
Echinococcus granulosus protein quaking 0.0028 0.0237 0.0237
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1184 0.548
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0304 0.3273 0.5
Trichomonas vaginalis hypothetical protein 0.0008 0.0018 0.0027
Schistosoma mansoni hypothetical protein 0.0028 0.0237 0.0237
Brugia malayi Temporarily assigned gene name protein 44 0.0028 0.0237 0.0671
Brugia malayi tumor suppressor. 0.0327 0.353 1
Echinococcus multilocularis importin subunit beta 1 0.0033 0.029 0.029
Trypanosoma brucei hypothetical protein 0.0114 0.1184 0.548
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0196 0.0521
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0203 0.2161 0.2161
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0622 0.677 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1184 0.548
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0016 0.0108 0.0108
Giardia lamblia Fructose-bisphosphate aldolase 0.0622 0.677 1
Brugia malayi MH2 domain containing protein 0.0135 0.1413 0.4004
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2161 0.3192
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.034 0.0502
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0622 0.677 1
Schistosoma mansoni ran 0.0024 0.0196 0.0196
Schistosoma mansoni smad1 5 8 and 0.0009 0.0033 0.0033
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0018 0.0027
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0036 0.033 0.1529
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.029 0.2281
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0011 0.0056 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0011 0.0056 0.0231
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2161 0.3192
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2161 0.3192
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0114 0.1184 0.5466
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Echinococcus granulosus smad 0.0009 0.0033 0.0033
Brugia malayi Smad1 0.0009 0.0033 0.0094
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0196 0.0878
Trichomonas vaginalis helicase, putative 0.0015 0.0093 0.0137
Plasmodium vivax importin-beta 2, putative 0.0033 0.029 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.001
Schistosoma mansoni importin beta-1 0.0033 0.029 0.029
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1184 0.548
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1184 0.5466
Loa Loa (eye worm) hypothetical protein 0.0033 0.029 0.0773
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2161 0.3192
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0622 0.677 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0093 0.0137
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1184 0.548
Brugia malayi hypothetical protein 0.0154 0.1623 0.4597
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0093 0.0137
Trichomonas vaginalis rotamase, putative 0.0036 0.033 0.0488
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0036 0.033 0.1529
Brugia malayi hypothetical protein 0.0028 0.0237 0.0671
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0033 0.0033
Schistosoma mansoni ran 0.0024 0.0196 0.0196
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0196 0.0554
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1184 0.548
Schistosoma mansoni smad1 5 8 and 0.0009 0.0033 0.0033
Schistosoma mansoni Smad4 0.0009 0.0033 0.0033
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0093 0.0137
Schistosoma mansoni rotamase 0.0037 0.034 0.034
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0622 0.677 1
Echinococcus granulosus Smad4 0.0009 0.0033 0.0033
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0622 0.677 1
Echinococcus granulosus expressed protein 0.0037 0.034 0.034
Onchocerca volvulus 0.0154 0.1623 0.6464
Echinococcus multilocularis expressed protein 0.0037 0.034 0.034
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0196 0.0878
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0036 0.033 0.0488
Schistosoma mansoni myst-related protein 0.0008 0.0016 0.0016
Echinococcus granulosus cpg binding protein 0.0068 0.068 0.068
Trypanosoma cruzi polo-like protein kinase, putative 0.0203 0.2161 1
Schistosoma mansoni cpg binding protein 0.0068 0.068 0.068
Brugia malayi Importin beta-1 subunit 0.0033 0.029 0.0822
Trypanosoma brucei ISWI complex protein 0.0007 0.0007 0.003
Schistosoma mansoni myst-related protein 0.0008 0.0016 0.0016
Leishmania major importin beta-1 subunit, putative 0.0026 0.0222 0.1029
Toxoplasma gondii histone lysine methyltransferase SET1 0.0122 0.1272 1
Schistosoma mansoni hypothetical protein 0.0916 1 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0037 0.034 0.0963
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0304 0.3273 0.5
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0024 0.0196 0.0905
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0114 0.1184 0.548
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0622 0.677 1
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2161 0.3192
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0196 0.0196
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1036 0.153
Schistosoma mansoni cpg binding protein 0.0064 0.0639 0.0639
Schistosoma mansoni cpg binding protein 0.0068 0.068 0.068
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0011 0.0056 0.0261
Echinococcus multilocularis smad 0.0009 0.0033 0.0033
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0037 0.034 0.0907
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0114 0.1184 0.5466
Schistosoma mansoni hypothetical protein 0.0028 0.0237 0.0237
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0011 0.0056 0.0261
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0007 0.001
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0033 0.0033
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.002 0.0151 0.0151
Trichomonas vaginalis ran, putative 0.0024 0.0196 0.0289
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0222 0.1002
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0024 0.0196 0.6744
Echinococcus granulosus importin subunit beta 1 0.0033 0.029 0.029
Schistosoma mansoni hypothetical protein 0.0348 0.3751 0.3751
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0016 0.0108 0.0108
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.029 0.1342
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0136 0.1432 0.1432
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0033 0.0089
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0015 0.0093 0.0137
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0222 0.0329
Echinococcus granulosus hypothetical protein 0.0028 0.0237 0.0237
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0348 0.3751 1
Brugia malayi MH2 domain containing protein 0.0009 0.0033 0.0094
Entamoeba histolytica hypothetical protein 0.0008 0.0016 0.0023
Trypanosoma brucei calpain, putative 0.0114 0.1184 0.548
Trypanosoma brucei calpain-like protein, putative 0.0114 0.1184 0.548

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100 uM Inhibition of BACE1 after 2 hrs by FRET assay ChEMBL. 20378363

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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