Detailed information for compound 1738980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.08 | Formula: C28H29ClN2O3Si
  • H donors: 1 H acceptors: 2 LogP: 6.71 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(CC(=O)NC[Si](c1ccccc1)(C)C)c(n2C(=O)c1ccc(cc1)Cl)C
  • InChi: 1S/C28H29ClN2O3Si/c1-19-24(17-27(32)30-18-35(3,4)23-8-6-5-7-9-23)25-16-22(34-2)14-15-26(25)31(19)28(33)20-10-12-21(29)13-11-20/h5-16H,17-18H2,1-4H3,(H,30,32)
  • InChiKey: IYBIFFBPXYGZRQ-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
Schistosoma mansoni hypothetical protein 0.0019 0.0123 0.0139
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0566 0.0566
Echinococcus granulosus FTZ F1 alpha 0.002 0.0134 0.0152
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0448 0.0571
Loa Loa (eye worm) hypothetical protein 0.002 0.0134 0.0159
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0635 1
Schistosoma mansoni hypothetical protein 0.0128 0.1512 0.1711
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0134 0.0159
Onchocerca volvulus Bile acid receptor homolog 0.002 0.0134 0.0015
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0134 0.0159
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.061 0.7632 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0121 0.2563
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0566 0.0641
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0047 0.0473 0.0535
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0134 0.0159
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0134 0.0134
Toxoplasma gondii exonuclease III APE 0.0019 0.0121 0.191
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.1634 0.1634
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.1634 0.1849
Schistosoma mansoni coup transcription factor 0.002 0.0134 0.0152
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.1106 0.1106
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0448 0.0507
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0121 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.1125 0.1273
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.061 0.7632 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0635 0.0719
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.004 0.0383 0.6032
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0123 0.0123
Echinococcus multilocularis protein dispatched 1 0.0047 0.0479 0.0479
Loa Loa (eye worm) hypothetical protein 0.002 0.0134 0.0159
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0013 0.0015
Echinococcus granulosus vesicular acetylcholine transporter 0.061 0.7632 0.8637
Brugia malayi hypothetical protein 0.0036 0.0334 0.0421
Echinococcus granulosus neuropeptide receptor A26 0.0454 0.565 0.6393
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0448 0.0448
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0134 0.0159
Toxoplasma gondii TIM10 family protein, putative 0.0047 0.0473 0.7449
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0635 0.0635
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.0047 0.0473 0.7449
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0134 0.0152
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0134 0.0152
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0448 0.0507
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0121 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0121 0.0137
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0448 0.0507
Echinococcus multilocularis RUN 0.0019 0.0123 0.0123
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0123 0.0123
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0011 0.0013 0.0015
Brugia malayi nuclear receptor NHR-88 0.002 0.0134 0.0159
Brugia malayi Doublecortin family protein 0.0019 0.0123 0.0145
Echinococcus granulosus microtubule associated protein 2 0.0704 0.8837 1
Schistosoma mansoni hypothetical protein 0.004 0.0386 0.0436
Echinococcus multilocularis vesicular acetylcholine transporter 0.061 0.7632 0.7632
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.1106 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0121 0.0137
Brugia malayi hypothetical protein 0.0036 0.0334 0.0421
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0123 0.0145
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0635 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0134 0.0134
Schistosoma mansoni nuclear hormone receptor 0.002 0.0134 0.0152
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.0047 0.0473 1
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0123 0.0139
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0134 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0134 0.0159
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0121 0.1096
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0134 0.0152
Schistosoma mansoni patched 1 0.0041 0.0405 0.0458
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0635 0.0719
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0134 0.0159
Echinococcus multilocularis thyroid hormone receptor alpha 0.0149 0.1769 0.1769
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0383 0.0486
Schistosoma mansoni rab6-interacting 0.0019 0.0123 0.0139
Schistosoma mansoni ap endonuclease 0.0019 0.0121 0.0137
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0011 0.0013 0.0015
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.0383 0.8097
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.0383 0.0486
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0134 0.0159
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0123 0.2605
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0448 0.0507
Loa Loa (eye worm) hypothetical protein 0.0019 0.0123 0.0145
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0121 0.2563
Echinococcus multilocularis neuropeptide s receptor 0.0454 0.565 0.565
Schistosoma mansoni thyroid hormone receptor 0.0149 0.1769 0.2002
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0635 0.0719
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0134 0.0134
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0134 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0134 0.0159
Echinococcus granulosus RUN 0.0019 0.0123 0.0139
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0134 0.0152
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.1106 0.1252
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0134 0.0152
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0128 0.1512 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0134 0.0159
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0134 0.0134
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0405 0.0405
Brugia malayi hypothetical protein 0.0019 0.0123 0.0145
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0121 0.0142
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0134 0.0159
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0134 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0134 0.0159
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0121 0.0121
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.0383 0.8097
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0134 0.0152
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0134 0.0152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0134 0.0159
Echinococcus multilocularis protein patched 0.0041 0.0405 0.0405
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0121 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0.0134 0.0015
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0448 0.0571
Loa Loa (eye worm) hypothetical protein 0.002 0.0134 0.0159
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0134 0.0152
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0134 0.0159
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0121 0.2998
Loa Loa (eye worm) hypothetical protein 0.002 0.0134 0.0159
Schistosoma mansoni loxhd1 0.0019 0.0123 0.0139
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0134 0.0134
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0121 0.5
Echinococcus multilocularis expressed protein 0.0047 0.0473 0.0473
Brugia malayi nuclear hormone receptor 0.002 0.0134 0.0159
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0134 0.0159
Loa Loa (eye worm) hypothetical protein 0.0041 0.0405 0.0514
Brugia malayi hypothetical protein 0.0019 0.0123 0.0145
Echinococcus granulosus expressed conserved protein 0.0091 0.1032 0.1167
Onchocerca volvulus 0.002 0.0134 0.0015
Echinococcus granulosus neuropeptide s receptor 0.0454 0.565 0.6393
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0134 0.0159
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.0047 0.0473 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0121 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0134 0.0152
Loa Loa (eye worm) hypothetical protein 0.002 0.0134 0.0159
Echinococcus multilocularis expressed conserved protein 0.0091 0.1032 0.1032
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0448 0.0448
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0123 0.0139
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0121 0.2998
Schistosoma mansoni hypothetical protein 0.004 0.0386 0.0436
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.0383 0.0383
Schistosoma mansoni hypothetical protein 0.004 0.0383 0.0434
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0134 0.0134
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0047 0.0473 0.0604
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0134 0.0159
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0134 0.0159
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0405 0.0514
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0134 0.0159
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0635 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0134 0.0159
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0.0134 0.0015
Schistosoma mansoni hypothetical protein 0.004 0.0386 0.0436
Loa Loa (eye worm) hypothetical protein 0.002 0.0134 0.0159
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0128 0.1512 0.1512
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.0383 0.0486
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0121 0.5
Brugia malayi ecdysteroid receptor 0.002 0.0134 0.0159
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0134 0.0152
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.0383 0.0486
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0635 1
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0134 0.0159
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0134 0.0159
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0134 0.0134
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0134 0.0152
Brugia malayi vesicular acetylcholine transporter unc-17 0.061 0.7632 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0134 0.0159
Schistosoma mansoni hypothetical protein 0.004 0.0386 0.0436
Schistosoma mansoni thyroid hormone receptor 0.0149 0.1769 0.2002
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0134 0.0159
Schistosoma mansoni vesicular acetylcholine transporter 0.061 0.7632 0.8637
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0134 0.0159
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0405 0.0458
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0123 0.0139
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0121 0.0142
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0011 0.0013 0.0013
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0134 0.0152
Brugia malayi CHE-14 protein 0.0041 0.0405 0.0514
Brugia malayi steroid hormone receptor 0.002 0.0134 0.0159
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0123 0.2605
Echinococcus multilocularis neuropeptide receptor A26 0.0454 0.565 0.565
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0047 0.0473 0.0604
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0051 0.0523 0.067
Schistosoma mansoni polycystin 1-related 0.0019 0.0123 0.0139
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0134 0.0152
Schistosoma mansoni lipoxygenase 0.0019 0.0123 0.0139
Loa Loa (eye worm) hypothetical protein 0.002 0.0134 0.0159
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0405 1
Schistosoma mansoni microtubule-associated protein tau 0.0704 0.8837 1
Echinococcus multilocularis microtubule associated protein 2 0.0704 0.8837 0.8837
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0405 0.0458
Loa Loa (eye worm) hypothetical protein 0.002 0.0134 0.0159
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.1106 0.1435
Schistosoma mansoni rab6-interacting 0.0019 0.0123 0.0139
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0123 0.0123
Echinococcus granulosus expressed protein 0.0047 0.0473 0.0535
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0134 0.0152
Schistosoma mansoni lipoxygenase 0.0054 0.0566 0.0641
Loa Loa (eye worm) hypothetical protein 0.0019 0.0123 0.0145
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0448 0.0507
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.1106 0.1435

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.8 mM Cytotoxicity against human MIAPaCa2 cells ChEMBL. 23061607

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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