Detailed information for compound 1697893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 659.444 | Formula: C25H26INO10S
  • H donors: 3 H acceptors: 5 LogP: 2.63 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=O)OCCO[C@H]1[C@H](O)[C@H](COS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@H]1O)Oc1ccc(cc1)I
  • InChi: 1S/C25H26INO10S/c26-17-6-8-18(9-7-17)36-24-22(29)23(33-11-12-34-25(27)30)21(28)20(37-24)14-35-38(31,32)19-10-5-15-3-1-2-4-16(15)13-19/h1-10,13,20-24,28-29H,11-12,14H2,(H2,27,30)/t20-,21+,22-,23-,24+/m0/s1
  • InChiKey: HULVBXHCFWOUHP-VHJOFQCFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Plasmodium vivax heterochromatin protein 1, putative 0.0012 0.034 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.1751 0.4686
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.029 0.0777
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0091 0.0091
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.029 0.0777
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0012 0.034 0.0775
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1952 0.5153
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.0777
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.029 0.0777
Loa Loa (eye worm) RNA binding protein 0.0069 0.3535 0.9459
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0091 0.0091
Brugia malayi RNA binding protein 0.0069 0.3535 0.9459
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2342 0.6266
Brugia malayi CXXC zinc finger family protein 0.003 0.1349 0.361
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0719 0.1805
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.029 0.029
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.029 0.0777
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0636 0.0636
Brugia malayi Heterochromatin protein 1 0.0072 0.3737 1
Echinococcus multilocularis tar DNA binding protein 0.0069 0.3535 0.3535
Loa Loa (eye worm) hypothetical protein 0.0012 0.034 0.0909
Echinococcus granulosus GPCR family 2 0.0017 0.0636 0.0636
Onchocerca volvulus 0.0012 0.034 0.0267
Schistosoma mansoni thyroid hormone receptor 0.0011 0.029 0.029
Schistosoma mansoni chromobox protein 0.0072 0.3737 0.3737
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0012 0.034 0.034
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0012 0.034 0.0775
Echinococcus multilocularis geminin 0.0184 1 1
Onchocerca volvulus 0.0032 0.146 0.6375
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.029 0.0777
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.029 0.029
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1952 0.5153
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0014 0.0435 0.0435
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.029 0.029
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0012 0.034 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.029 0.0777
Echinococcus multilocularis cpg binding protein 0.0032 0.1445 0.1445
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.3535 0.9459
Echinococcus multilocularis chromobox protein 1 0.0072 0.3737 0.3737
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.3535 0.9459
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.029 0.0777
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.0777
Brugia malayi CHD4 protein 0.0014 0.0435 0.1164
Loa Loa (eye worm) hypothetical protein 0.0017 0.0636 0.1701
Brugia malayi chromobox protein homolog 3 0.0041 0.1952 0.5223
Entamoeba histolytica hypothetical protein 0.0012 0.034 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0719 0.1805
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.029 0.029
Brugia malayi Type III restriction enzyme, res subunit family protein 0.0012 0.034 0.0909
Echinococcus granulosus FTZ F1 alpha 0.0011 0.029 0.029
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3535 0.3535
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.029 0.0777
Echinococcus multilocularis Chromo domain 0.0012 0.034 0.034
Schistosoma mansoni hypothetical protein 0.0012 0.034 0.034
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.029 0.0777
Trichomonas vaginalis chromobox protein, putative 0.0012 0.034 0.0775
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.1287 0.3348
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0515 0.1253
Brugia malayi ecdysteroid receptor 0.0011 0.029 0.0777
Loa Loa (eye worm) hypothetical protein 0.0012 0.034 0.0909
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.029 0.029
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.029 0.029
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.034 0.0775
Brugia malayi M-phase phosphoprotein, mpp8 0.0012 0.034 0.0909
Plasmodium falciparum chromodomain-helicase-DNA-binding protein 1 homolog, putative 0.0012 0.034 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0636 0.0636
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.034 0.0775
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.0777
Echinococcus granulosus Chromobox protein 3 0.0012 0.034 0.034
Echinococcus multilocularis Chromobox protein 3 0.0012 0.034 0.034
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0636 0.1701
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.029 0.029
Schistosoma mansoni cpg binding protein 0.0032 0.1445 0.1445
Loa Loa (eye worm) hypothetical protein 0.0032 0.146 0.3906
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.029 0.029
Trichomonas vaginalis Heterochromatin protein, putative 0.0012 0.034 0.0775
Plasmodium vivax hypothetical protein, conserved 0.0012 0.034 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2342 0.2342
Schistosoma mansoni hypothetical protein 0.0017 0.0636 0.0636
Onchocerca volvulus 0.0013 0.0376 0.0467
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2342 0.2342
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.0777
Schistosoma mansoni nuclear hormone receptor 0.0011 0.029 0.029
Echinococcus granulosus chromobox protein 1 0.0072 0.3737 0.3737
Trichomonas vaginalis chromobox protein, putative 0.0072 0.3737 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1952 0.5223
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0015 0.0543 0.1328
Echinococcus multilocularis chromobox protein 2 0.0012 0.034 0.034
Echinococcus multilocularis GPCR, family 2 0.0017 0.0636 0.0636
Schistosoma mansoni hypothetical protein 0.0017 0.0636 0.0636
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0719 0.1805
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0193 0.0193
Trichomonas vaginalis chromobox protein, putative 0.0044 0.2125 0.5622
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0013 0.0376 0.0376
Trichomonas vaginalis chromobox protein, putative 0.0044 0.2125 0.5622
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0091 0.0091
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0719 0.1805
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.029 0.0777
Echinococcus granulosus chromobox protein 2 0.0012 0.034 0.034
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.029 0.029
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0014 0.0435 0.0435
Loa Loa (eye worm) heterochromatin protein 1 0.0072 0.3737 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.034 0.0909
Entamoeba histolytica hypothetical protein 0.0012 0.034 0.5
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0012 0.034 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.2712 0.7258
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0037 0.1751 0.4686
Plasmodium vivax hypothetical protein, conserved 0.0012 0.034 0.5
Schistosoma mansoni cpg binding protein 0.003 0.1349 0.1349
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0636 0.0636
Onchocerca volvulus 0.003 0.1349 0.5772
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0636 0.1701
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.2712 0.7258
Echinococcus granulosus Chromo domain 0.0012 0.034 0.034
Plasmodium falciparum heterochromatin protein 1 0.0012 0.034 0.5
Brugia malayi Valyl-tRNA synthetase 0.0012 0.034 0.0909
Loa Loa (eye worm) hypothetical protein 0.0012 0.034 0.0909
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2342 0.2342
Echinococcus granulosus tar DNA binding protein 0.0069 0.3535 0.3535
Echinococcus granulosus chromobox protein 1 0.0072 0.3737 0.3737
Schistosoma mansoni coup transcription factor 0.0011 0.029 0.029
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.029 0.029
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2342 0.2342
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.034 0.0775
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.2125 1
Echinococcus multilocularis chromobox protein 1 0.0072 0.3737 0.3737
Trichomonas vaginalis chromobox protein, putative 0.0012 0.034 0.0775
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.029 0.0777
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.029 0.029
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0636 0.0636
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.029 0.0777
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0012 0.034 0.0775
Loa Loa (eye worm) CHromoDomain protein family member 0.0014 0.0435 0.1164
Schistosoma mansoni cpg binding protein 0.0032 0.1445 0.1445
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.029 0.0777
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0719 0.1805
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.029 0.0777
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.029 0.029
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0019 0.0719 0.1805
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.029 0.029
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0012 0.034 0.034
Schistosoma mansoni hypothetical protein 0.0184 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.029 0.0777
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2342 0.2342
Brugia malayi nuclear hormone receptor 0.0011 0.029 0.0777
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.0777
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3535 0.3535
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.029 0.0777
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.029 0.029
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0012 0.034 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3535 0.3535
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.029 0.029
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0193 0.0193
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0636 0.0636
Schistosoma mansoni hypothetical protein 0.0017 0.0636 0.0636
Trichomonas vaginalis chromobox protein, putative 0.0072 0.3737 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.029 0.0777
Brugia malayi Associated with TFs and helicases family protein 0.0012 0.034 0.0909
Schistosoma mansoni hypothetical protein 0.0037 0.1751 0.1751
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.029 0.0777
Echinococcus granulosus cpg binding protein 0.0032 0.1445 0.1445
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.029 0.029
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0193 0.0516
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.029 0.0777
Loa Loa (eye worm) TAR-binding protein 0.0069 0.3535 0.9459
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.029 0.029
Brugia malayi TAR-binding protein 0.0069 0.3535 0.9459
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.029 0.029
Trichomonas vaginalis hypothetical protein 0.0012 0.034 0.0775
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0636 0.1701
Schistosoma mansoni thyroid hormone receptor 0.0011 0.029 0.029
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.2847 1
Schistosoma mansoni chromobox protein 0.0072 0.3737 0.3737
Brugia malayi steroid hormone receptor 0.0011 0.029 0.0777
Entamoeba histolytica hypothetical protein 0.0012 0.034 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.029 0.029
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0054 0.2712 0.7258
Brugia malayi SET domain containing protein 0.0013 0.0376 0.1006
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0014 0.0435 0.0435
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.034 0.0775
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.0777
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0012 0.034 0.0909
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0186 0.0498
Trichomonas vaginalis chromobox protein, putative 0.0012 0.034 0.0775
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.029 0.0777
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.2712 0.7258
Schistosoma mansoni chromobox protein 0.0012 0.034 0.034
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.029 0.029
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2342 0.6266
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3535 0.3535
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.0777
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0012 0.034 0.0909
Schistosoma mansoni hypothetical protein 0.0184 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.034 0.0909
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0091 0.0091
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3535 0.3535
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2342 0.2342
Onchocerca volvulus 0.0012 0.034 0.0267
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.1952 0.9057
Brugia malayi nuclear receptor NHR-88 0.0011 0.029 0.0777
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0091 0.0091
Loa Loa (eye worm) helicase 0.0012 0.034 0.0909
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0012 0.034 0.034
Brugia malayi Protein cec-1. 0.0012 0.034 0.0909
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.034 0.0775
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.034 0.0775
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2342 0.2342
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.029 0.0777
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.0777
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0019 0.0719 0.1805
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0543 0.1328
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.0012 0.034 0.034
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.029 0.029
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.029 0.0777
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.3226 0.3226
Brugia malayi hypothetical protein 0.0012 0.034 0.0909
Schistosoma mansoni chromobox protein 0.0012 0.034 0.034
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0012 0.034 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.029 0.029
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.1287 0.3348
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.1349 0.361
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0719 0.1805
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.034 0.0775
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.029 0.0777
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.034 0.0775
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.029 0.0777
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.0012 0.034 0.034

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.1 uM Cytotoxicity measured for the growth inhibition of A-431 Human epidermoid carcinoma cell line ChEMBL. 10743943
IC50 (functional) = 23.1 uM Cytotoxicity of compound was measured for the growth inhibition of HT-29 human colon carcinoma cell line ChEMBL. 10743943

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10743943

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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