Detailed information for compound 1900595

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 591.565 | Formula: C19H12ClI2NO3
  • H donors: 2 H acceptors: 2 LogP: 6.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)c1cc(I)cc(c1O)I
  • InChi: 1S/C19H12ClI2NO3/c20-11-1-5-14(6-2-11)26-15-7-3-13(4-8-15)23-19(25)16-9-12(21)10-17(22)18(16)24/h1-10,24H,(H,23,25)
  • InChiKey: ZAOAVLFVSAJCBE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Onchocerca volvulus References
Onchocerca volvulus Chitinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi conserved Plasmodium protein, unknown function Get druggable targets OG5_130698 All targets in OG5_130698
Candida albicans chitinase similar to Ajellomyces capsulatus CTS1 Get druggable targets OG5_126929 All targets in OG5_126929
Mycobacterium tuberculosis Possible chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Leishmania infantum chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Leishmania major chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Brugia malayi endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Brugia malayi Endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Schistosoma japonicum IPR010756,Hepatocellular carcinoma-associated antigen 59,domain-containing Get druggable targets OG5_130698 All targets in OG5_130698
Entamoeba histolytica chitinase, putative Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) chitinase I Get druggable targets OG5_126929 All targets in OG5_126929
Plasmodium vivax hypothetical protein, conserved Get druggable targets OG5_130698 All targets in OG5_130698
Mycobacterium ulcerans chitinase/cellulase Get druggable targets OG5_126929 All targets in OG5_126929
Mycobacterium ulcerans chitinase/cellulase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Onchocerca volvulus Get druggable targets OG5_130698 All targets in OG5_130698
Toxoplasma gondii hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Brugia malayi endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) microfilarial chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 Get druggable targets OG5_130698 All targets in OG5_130698
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Neospora caninum hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Plasmodium berghei conserved Plasmodium protein, unknown function Get druggable targets OG5_130698 All targets in OG5_130698
Candida albicans chitinase similar to Ajellomyces capsulatus CTS1 Get druggable targets OG5_126929 All targets in OG5_126929
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein Get druggable targets OG5_130698 All targets in OG5_130698
Leishmania donovani chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Plasmodium falciparum conserved protein, unknown function Get druggable targets OG5_130698 All targets in OG5_130698
Loa Loa (eye worm) cuticular endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 Get druggable targets OG5_130698 All targets in OG5_130698
Onchocerca volvulus Get druggable targets OG5_130698 All targets in OG5_130698
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Plasmodium yoelii Arabidopsis thaliana At1g02330/T6A9_12-related Get druggable targets OG5_130698 All targets in OG5_130698

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
Onchocerca volvulus 0.0144 1 1
Mycobacterium ulcerans chitinase/cellulase 0.0078 0 0.5
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0144 1 0.5
Mycobacterium ulcerans chitinase/cellulase 0.0078 0 0.5
Plasmodium falciparum conserved protein, unknown function 0.0144 1 0.5
Entamoeba histolytica chitinase, putative 0.0091 0.2004 0.5
Onchocerca volvulus Putative endochitinase 0.0102 0.3645 0.2052
Onchocerca volvulus 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Brugia malayi Endochitinase 0.0102 0.3645 0.2052
Toxoplasma gondii hypothetical protein 0.0144 1 0.5
Leishmania major chitinase 0.0091 0.2004 0.5
Loa Loa (eye worm) chitinase I 0.0091 0.2004 0.2004
Plasmodium vivax hypothetical protein, conserved 0.0144 1 0.5
Onchocerca volvulus Putative endochitinase 0.0102 0.3645 0.2052
Mycobacterium tuberculosis Possible chitinase 0.0078 0 0.5
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0144 1 0.5
Loa Loa (eye worm) cuticular endochitinase 0.0091 0.2004 0.2004
Onchocerca volvulus Putative endochitinase 0.0102 0.3645 0.2052
Loa Loa (eye worm) microfilarial chitinase 0.0088 0.1641 0.1641
Brugia malayi endochitinase 0.0102 0.3645 0.2052
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Schistosoma mansoni hypothetical protein 0.0144 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) Drug accumulation in Caenorhabditis elegans at 10 uM after 6 hrs by LC-MS analysis ChEMBL. 24918716
IC50 (binding) = 0.7 uM Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis ChEMBL. 24918716
Inhibition (binding) Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate at 10 uM after 10 mins by microplate reader analysis ChEMBL. 24918716
Inhibition (functional) = 84 % Antiparasitic activity against Onchocerca volvulus assessed as inhibition of L3 to L4 larval molting at 1 uM for 24 hrs measured until 6 days by using inverted microscopic analysis in presence of PBMC ChEMBL. 24918716

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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