Detailed information for compound 950153

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.474 | Formula: C21H20N4O3S
  • H donors: 2 H acceptors: 4 LogP: 3.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nnc(s1)NC(=O)[C@H](NC(=O)/C=C/c1ccccc1)C
  • InChi: 1S/C21H20N4O3S/c1-14(22-18(26)13-8-15-6-4-3-5-7-15)19(27)23-21-25-24-20(29-21)16-9-11-17(28-2)12-10-16/h3-14H,1-2H3,(H,22,26)(H,23,25,27)/b13-8+/t14-/m1/s1
  • InChiKey: IRTFYDKSRVRHKT-MAUPQMMJSA-N  

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
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0073 0.0426 0.0426
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.011 0.0875 0.0875
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0073 0.0426 0.0426
Echinococcus granulosus snurportin 1 0.033 0.3587 0.3587
Loa Loa (eye worm) hypothetical protein 0.0073 0.0426 0.0426
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0073 0.0426 0.4864
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0073 0.0426 0.0426
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0426 1
Brugia malayi Hhat protein 0.0073 0.0426 0.0426
Treponema pallidum alginate O-acetylation protein (algI) 0.0073 0.0426 0.5
Toxoplasma gondii melibiase subfamily protein 0.011 0.0875 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0073 0.0424 0.0424
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0073 0.0426 0.0426
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0073 0.0426 0.5
Trypanosoma cruzi GUP1, putative 0.0073 0.0426 1
Toxoplasma gondii hypothetical protein 0.0073 0.0426 0.4864
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0073 0.0426 0.0426
Echinococcus granulosus sterol O acyltransferase 1 0.0073 0.0426 0.0426
Brugia malayi MBOAT family protein 0.0073 0.0426 0.0426
Echinococcus multilocularis Glycoside hydrolase, family 27 0.011 0.0875 0.0875
Schistosoma mansoni hypothetical protein 0.033 0.3587 0.3587
Schistosoma mansoni alpha-glucosidase 0.0151 0.1374 0.1374
Echinococcus multilocularis sterol O acyltransferase 1 0.0073 0.0426 0.0426
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0073 0.0426 0.0426
Loa Loa (eye worm) MBOAT family protein 0.0073 0.0426 0.0426
Schistosoma mansoni alpha-glucosidase 0.0151 0.1374 0.1374
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0073 0.0426 0.0426
Echinococcus multilocularis snurportin 1 0.033 0.3587 0.3587
Brugia malayi Glycosyl hydrolases family 31 protein 0.0175 0.1674 0.1674
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0073 0.0426 0.5
Brugia malayi MBOAT family protein 0.0073 0.0426 0.0426
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0073 0.0426 0.0426
Loa Loa (eye worm) MBOAT family protein 0.0852 1 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0073 0.0426 0.0426
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.033 0.3587 0.3587
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0852 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0426 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0073 0.0426 0.0426
Schistosoma mansoni zinc finger protein 0.0852 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.011 0.0875 0.0875
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0073 0.0426 1
Loa Loa (eye worm) hhat protein 0.0073 0.0426 0.0426
Leishmania major glycerol uptake protein, putative 0.0073 0.0426 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0073 0.0426 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0073 0.0426 0.0426
Trypanosoma cruzi glycerol uptake protein, putative 0.0073 0.0426 1
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0073 0.0426 0.0426
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0073 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0073 0.0426 0.0426
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0073 0.0426 1
Loa Loa (eye worm) MBOAT family protein 0.0073 0.0426 0.0426
Echinococcus granulosus zinc finger protein 0.0778 0.9097 0.9097
Echinococcus granulosus o acyltransferase membrane bound domain 0.0073 0.0426 0.0426
Loa Loa (eye worm) hhat protein 0.0073 0.0426 0.0426
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0073 0.0426 0.0426
Trypanosoma brucei glycerol uptake protein, putative 0.0073 0.0426 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0073 0.0426 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0073 0.0424 0.9974
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0073 0.0424 0.0424
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0073 0.0426 0.0426
Leishmania major hypothetical protein, conserved 0.0073 0.0426 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0426 0.0426
Leishmania major glycerol uptake protein, putative 0.0073 0.0426 1
Entamoeba histolytica vacuolar protein sorting 26 0.0073 0.0426 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 0.1674 0.1674
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0073 0.0426 0.0426
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0073 0.0426 0.0426
Brugia malayi Melibiase family protein 0.0073 0.0424 0.0424
Echinococcus granulosus o acyltransferase membrane bound domain 0.0073 0.0426 0.0426
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 0.1674 0.1674
Onchocerca volvulus 0.0101 0.0767 1
Trypanosoma cruzi GUP1, putative 0.0073 0.0426 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0073 0.0426 0.0426
Brugia malayi MBOAT family protein 0.0073 0.0426 0.0426
Leishmania major glycerol uptake protein, putative 0.0073 0.0426 1
Trichomonas vaginalis porcupine, putative 0.0073 0.0426 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0073 0.0426 1
Leishmania major glycerol uptake protein, putative 0.0073 0.0426 1
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0426 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0175 0.1674 0.1674
Entamoeba histolytica hypothetical protein 0.0073 0.0426 1
Brugia malayi MBOAT family protein 0.0073 0.0426 0.0426
Echinococcus multilocularis zinc finger protein 0.0778 0.9097 0.9097
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0073 0.0426 0.4864
Trichomonas vaginalis transmembrane protein nessy, putative 0.0073 0.0426 1
Brugia malayi RNA, U transporter 1 0.0088 0.0605 0.0605
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.011 0.0875 0.0875
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.011 0.0875 0.0875
Trypanosoma brucei glycerol uptake protein, putative 0.0073 0.0426 1
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0073 0.0426 0.0426
Echinococcus granulosus o acyltransferase membrane bound domain 0.0073 0.0426 0.0426
Brugia malayi diacylglycerol acyltransferase 0.0073 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0073 0.0424 0.0424
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0852 1 1
Leishmania major glycerol uptake protein, putative 0.0073 0.0426 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0073 0.0426 0.0426
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.011 0.0875 0.0875
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0175 0.1674 0.1674
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.011 0.0875 0.0875
Loa Loa (eye worm) hypothetical protein 0.0073 0.0426 0.0426
Schistosoma mansoni hypothetical protein 0.0073 0.0426 0.0426
Entamoeba histolytica hypothetical protein, conserved 0.0073 0.0426 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of MMP2 ChEMBL. 18571419
IC50 (binding) = 31.4 uM Inhibition of pig kidney microsomes aminopeptidase N ChEMBL. 18571419

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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