Detailed information for compound 1081853

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.292 | Formula: C18H16BrNO5S
  • H donors: 2 H acceptors: 2 LogP: 4.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1[nH]c2c(c1Sc1cc(O)c(c(c1)OC)OC)cc(cc2)Br
  • InChi: 1S/C18H16BrNO5S/c1-23-14-8-10(7-13(21)16(14)24-2)26-17-11-6-9(19)4-5-12(11)20-15(17)18(22)25-3/h4-8,20-21H,1-3H3
  • InChiKey: IANDDKUCVKDNIZ-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
Loa Loa (eye worm) hypothetical protein 0.0112 0.2701 0.6903
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0807 0.4408
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Mycobacterium tuberculosis Conserved hypothetical protein 0.0059 0.1377 1
Trypanosoma cruzi DNA damage repair protein, putative 0.0018 0.0357 0.0552
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0.0357 0.0552
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.016 0.3913 0.3913
Leishmania major DNA damage repair protein, putative 0.0018 0.0357 0.0552
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0059 0.0427
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1403 0.1403
Onchocerca volvulus 0.0028 0.0608 0.1552
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Entamoeba histolytica deoxycytidyl transferase, putative 0.0059 0.1377 1
Mycobacterium ulcerans DNA polymerase IV 0.0059 0.1377 1
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0013 0.022 0.022
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0807 0.2365
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0807 0.2365
Plasmodium falciparum DNA repair protein REV1, putative 0.0018 0.0357 1
Trypanosoma brucei DNA damage repair protein, putative 0.0018 0.0357 0.0552
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0807 0.5859
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0807 0.2365
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0059 0.0427
Echinococcus multilocularis dna polymerase eta 0.0112 0.2701 0.2701
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Trichomonas vaginalis phosphatidylinositol-4-phosphate 5-kinase type II, putative 0.0013 0.022 0.16
Loa Loa (eye worm) hypothetical protein 0.016 0.3913 1
Trypanosoma brucei unspecified product 0.0041 0.0918 0.2814
Echinococcus granulosus dna polymerase eta 0.0112 0.2701 0.2701
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Schistosoma mansoni cpg binding protein 0.003 0.0648 0.0648
Leishmania major DNA polymerase kappa, putative 0.0018 0.0357 0.0552
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.2814
Brugia malayi ImpB/MucB/SamB family protein 0.0059 0.1377 0.352
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Loa Loa (eye worm) FYVE zinc finger family protein 0.0013 0.022 0.0563
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Leishmania major DNA polymerase eta, putative 0.0112 0.2701 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0357 0.0552
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0059 0.0427
Leishmania major DNA polymerase eta, putative 0.0071 0.1681 0.5887
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.227 0.227
Leishmania major DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0018 0.0357 0.0937
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0074 0.0074
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.227 0.5803
Trichomonas vaginalis phosphatidylinositol-4-phosphate 5-kinase type II, putative 0.0013 0.022 0.16
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0059 0.0427
Brugia malayi CXXC zinc finger family protein 0.0028 0.0608 0.1552
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Schistosoma mansoni hypothetical protein 0.0404 1 1
Brugia malayi polk-prov protein 0.0018 0.0357 0.0913
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0712 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.227 0.227
Schistosoma mansoni inositol monophosphatase 0.0036 0.0807 0.0807
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0074 0.0074
Brugia malayi FYVE finger-containing phosphoinositide kinase, putative 0.0013 0.022 0.0563
Schistosoma mansoni phosphatidylinositol-4-phosphate-5-kinaseputativ e 0.0013 0.022 0.022
Echinococcus multilocularis cpg binding protein 0.003 0.0648 0.0648
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0357 0.0552
Onchocerca volvulus 0.016 0.3913 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0059 0.1377 0.1377
Plasmodium vivax DNA repair protein REV1, putative 0.0018 0.0357 1
Schistosoma mansoni cpg binding protein 0.0028 0.0608 0.0608
Echinococcus multilocularis dnaJ subfamily B 0.0404 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0074 0.0074
Echinococcus granulosus phosphatidylinositol phosphate 5 kinase type III 0.0013 0.022 0.022
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.227 0.5803
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0018 0.0357 0.0937
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.016 0.3913 0.3913
Schistosoma mansoni DNA polymerase eta 0.0112 0.2701 0.2701
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Schistosoma mansoni inositol monophosphatase 0.0036 0.0807 0.0807
Trypanosoma brucei DNA polymerase IV, putative 0.0059 0.1377 0.4665
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0059 0.0427
Loa Loa (eye worm) inositol-1 0.0036 0.0807 0.2062
Echinococcus granulosus Phosphatidylinositol 4 phosphate 5 kinase type 1 0.0013 0.022 0.022
Schistosoma mansoni DNA polymerase IV / kappa 0.0018 0.0357 0.0357
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.227 0.227
Trypanosoma brucei unspecified product 0.0059 0.1377 0.4665
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0608 0.1552
Echinococcus multilocularis dna polymerase kappa 0.0059 0.1377 0.1377
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0059 0.1377 0.1377
Trypanosoma brucei DNA polymerase IV, putative 0.0059 0.1377 0.4665
Brugia malayi Inositol-1 0.0036 0.0807 0.2062
Echinococcus multilocularis phosphatidylinositol phosphate 5 kinase type III 0.0013 0.022 0.022
Entamoeba histolytica phosphatidylinositol-4-phosphate 5-kinase, putative 0.0013 0.022 0.16
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0807 0.5859
Trypanosoma cruzi DNA polymerase eta, putative 0.0071 0.1681 0.5887
Echinococcus multilocularis Phosphatidylinositol 4 phosphate 5 kinase type 1 0.0013 0.022 0.022
Trypanosoma cruzi DNA damage repair protein, putative 0.0018 0.0357 0.0552
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0807 0.5859
Trypanosoma brucei DNA polymerase eta, putative 0.0112 0.2701 1
Giardia lamblia DNA damage repair protein 0.0018 0.0357 0.1183
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0074 0.0074
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0118 0.0118
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Trypanosoma brucei unspecified product 0.0041 0.0918 0.2814
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.2814
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0059 0.1377 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.227 0.227
Brugia malayi Pip kinase protein 1 0.0013 0.022 0.0563
Loa Loa (eye worm) pip kinase 2 0.016 0.3913 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0807 0.0807
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0807 0.0807
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0059 0.0427
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.016 0.3913 0.3913
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0059 0.0427
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Trypanosoma brucei DNA polymerase IV, putative 0.0059 0.1377 0.4665
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.1242 0.6996
Trichomonas vaginalis helicase, putative 0.0006 0.0059 0.0427
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0059 0.1377 0.1377
Trypanosoma brucei hypothetical protein, conserved 0.0018 0.0357 0.0552
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0013 0.022 0.022
Schistosoma mansoni terminal deoxycytidyl transferase 0.0059 0.1377 0.1377
Brugia malayi ImpB/MucB/SamB family protein 0.0112 0.2701 0.6903
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0059 0.0427
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Mycobacterium ulcerans DNA polymerase IV 0.0059 0.1377 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0112 0.2701 1
Trypanosoma brucei hypothetical protein, conserved 0.0018 0.0357 0.0552
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0074 0.0074
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0.0357 0.0552
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.227 0.227
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0115 0.0293
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0807 0.5859
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0059 0.1377 0.352
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0807 0.2365
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.227 0.227
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0059 0.1377 0.4665
Trypanosoma brucei chrX additional, unordered contigs 0.0018 0.0357 0.0552
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0071 0.1681 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.2814
Loa Loa (eye worm) pip kinase 1 0.0013 0.022 0.0563
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.227 0.227
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1377 0.4665
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0807 0.4017
Giardia lamblia DINP protein human, muc B family 0.0059 0.1377 1
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.016 0.3913 0.3913
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type I 0.0013 0.022 0.022
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0059 0.0427
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0807 0.5
Brugia malayi Pip kinase protein 2 0.016 0.3913 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0118 0.03
Trichomonas vaginalis DNA polymerase eta, putative 0.0059 0.1377 1
Loa Loa (eye worm) FYVE finger-containing phosphoinositide kinase 0.0013 0.022 0.0563
Echinococcus granulosus dna polymerase kappa 0.0059 0.1377 0.1377
Echinococcus granulosus cpg binding protein 0.003 0.0648 0.0648
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0118 0.0118
Schistosoma mansoni cpg binding protein 0.003 0.0648 0.0648
Loa Loa (eye worm) hypothetical protein 0.0018 0.0357 0.0913
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0059 0.1377 1
Entamoeba histolytica phosphoinositide kinase, putative 0.0013 0.022 0.16
Trypanosoma brucei DNA damage repair protein, putative 0.0018 0.0357 0.0552

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 53 % Antiproliferative activity against human HeLa cells assessed as cell proliferation at 0.5 uM after 24 hrs by MTT assay relative to control ChEMBL. 19601594
Activity (functional) = 57 % Antiproliferative activity against human HCT116 cells expressing mismatch repair gene MLH1 complemented with chromosome 3 assessed as cell proliferation at 0.5 uM after 24 hrs by MTT assay relative to control ChEMBL. 19601594
Activity (functional) = 60 % Antiproliferative activity against human HeLa cells assessed as cell proliferation at 1 uM after 24 hrs by MTT assay relative to control ChEMBL. 19601594
Activity (functional) = 62 % Antiproliferative activity against human HCT116 cells expressing mismatch repair gene MLH1 complemented with chromosome 3 assessed as cell proliferation at 1 uM after 24 hrs by MTT assay relative to control ChEMBL. 19601594
IC50 (functional) = 33 nM Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay ChEMBL. 19601594
IC50 (ADMET) = 140 nM Growth inhibition of HUVEC ChEMBL. 19601594
IC50 (functional) = 155 nM Cytotoxicity against human M14 cells after 48 hrs by MTT assay ChEMBL. 19601594
IC50 (functional) = 177 nM Cytotoxicity against human U937 cells after 48 hrs by MTT assay ChEMBL. 19601594
IC50 (ADMET) = 189 nM Cytotoxicity against HEK293 cells after 48 hrs by MTT assay ChEMBL. 19601594

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19601594

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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