Detailed information for compound 1094050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.129 | Formula: C17H16I2N2O3
  • H donors: 3 H acceptors: 3 LogP: 3.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Ic1cc(/C=N/CCCNC(=O)c2ccccc2O)c(c(c1)I)O
  • InChi: 1S/C17H16I2N2O3/c18-12-8-11(16(23)14(19)9-12)10-20-6-3-7-21-17(24)13-4-1-2-5-15(13)22/h1-2,4-5,8-10,22-23H,3,6-7H2,(H,21,24)/b20-10+
  • InChiKey: PTCJZGGHLKHYAD-KEBDBYFISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli 3-oxoacyl-[acyl-carrier-protein] synthase III Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans beta-ketoacyl synthase-like protein Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Neospora caninum 3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium falciparum beta-ketoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium berghei apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Chlamydia trachomatis oxoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved hypothetical protein 3-oxoacyl-[acyl-carrier-protein] synthase III 317 aa 265 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0057 0.0459 0.3092
Brugia malayi MH2 domain containing protein 0.0136 0.1484 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0344 0.4175 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0021 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0344 0.4175 1
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.1484 1
Echinococcus granulosus FTZ F1 alpha 0.0021 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0344 0.4175 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0 0.5
Toxoplasma gondii hypothetical protein 0.0056 0.0442 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 0.4674 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 0.4674 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 0.4674 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.0487 0.0358
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 0.4674 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.4674 1
Schistosoma mansoni hypothetical protein 0.0039 0.0226 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0367 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0163 0.1831 0.3871
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0459 0.3092
Onchocerca volvulus 0.0021 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0459 0.3092
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 0.4674 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0226 0.1525
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0383 0.4674 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0367 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.1484 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0367 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0226 0.1525
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0344 0.4175 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0367 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0163 0.1831 0.3871
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0367 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0459 0.3092
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.4674 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12.95 ug ml-1 Inhibition of Escherichia coli Beta-ketoacyl-ACP synthase III expressed in Escherichia coli BL21 (DE3) by liquid scintillation counting ChEMBL. 19884012

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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