Detailed information for compound 1492074

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 615.698 | Formula: C29H37N5O8S
  • H donors: 3 H acceptors: 6 LogP: 2.36 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)S(=O)(=O)N(C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](CO)C)NC(=O)Nc1c(C)noc1C)C
  • InChi: 1S/C29H37N5O8S/c1-17-14-34(18(2)16-35)28(36)23-8-7-9-24(30-29(37)31-26-19(3)32-42-20(26)4)27(23)41-25(17)15-33(5)43(38,39)22-12-10-21(40-6)11-13-22/h7-13,17-18,25,35H,14-16H2,1-6H3,(H2,30,31,37)/t17-,18+,25+/m0/s1
  • InChiKey: YFTRPLDSKVYZRV-YYULODDRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Werner syndrome, RecQ helicase-like Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase recQ-related Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ATP-dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei gambiense ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ADP-dependent DNA helicase RecQ Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium hominis DEAD/DEAH box helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Bloom syndrome protein homolog, putative Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi Bloom's syndrome protein homolog Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Giardia lamblia Sgs1 DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania braziliensis ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni blooms syndrome DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Treponema pallidum ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase-related Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq1 Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K03654 ATP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Plasmodium knowlesi ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq5 Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) RecQ helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium parvum RecQ bloom helicase (RNA helicase+hrdc) Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania donovani ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania infantum ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq1, putative Get druggable targets OG5_126644 All targets in OG5_126644
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 0.0286 1
Loa Loa (eye worm) RecQ helicase 0.0029 0.0033 0.0033
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0012 0.0008 0.0008
Leishmania major malonyl-coa decarboxylase-like protein 0.2729 0.3924 1
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2729 0.3924 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.002 0.0019 0.5
Loa Loa (eye worm) Smad1 0.001 0.0005 0.0005
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0012 0.0008 0.0022
Echinococcus multilocularis geminin 0.0205 0.0286 0.201
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0199 0.0199
Treponema pallidum ATP-dependent DNA helicase 0.0006 0.0000000000071097 0.5
Entamoeba histolytica recQ family helicase, putative 0.0015 0.0014 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0012 0.0008 0.011
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0019 1
Echinococcus multilocularis bloom syndrome protein 0.0029 0.0033 0.0198
Loa Loa (eye worm) hypothetical protein 0.6946 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.0201 0.0201
Echinococcus granulosus geminin 0.0205 0.0286 1
Schistosoma mansoni Smad4 0.001 0.0005 0.0188
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0012 0.0008 0.011
Schistosoma mansoni hypothetical protein 0.0205 0.0286 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0008 0.0003
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0014 0.0034
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0008 0.0003
Schistosoma mansoni blooms syndrome DNA helicase 0.0023 0.0024 0.0846
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0199 0.0199
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0028 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2729 0.3924 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0012 0.0008 0.0022
Schistosoma mansoni smad1 5 8 and 0.001 0.0005 0.0188
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2729 0.3924 1
Brugia malayi MH2 domain containing protein 0.0144 0.0199 0.0194
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0008 0.4422
Trichomonas vaginalis DNA helicase recq1, putative 0.0029 0.0033 1
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0005 0.0005
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.1402 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0005 0.0188
Schistosoma mansoni smad 0.001 0.0005 0.0188
Trichomonas vaginalis DNA helicase recq, putative 0.0029 0.0033 1
Schistosoma mansoni DNA helicase recq5 0.0012 0.0008 0.0296
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0008 0.4422
Schistosoma mansoni DNA helicase recq1 0.0012 0.0008 0.0296
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0005 0.0005
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.6946 1 0.5
Echinococcus granulosus bloom syndrome protein 0.0029 0.0033 0.0984
Brugia malayi Bloom's syndrome protein homolog 0.0029 0.0033 0.0028
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0008
Giardia lamblia Sgs1 DNA helicase, putative 0.0012 0.0008 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0005 0.0188
Schistosoma mansoni smad1 5 8 and 0.001 0.0005 0.0188

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5104 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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