Detailed information for compound 1094309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.208 | Formula: C20H22Br2N2O3
  • H donors: 3 H acceptors: 3 LogP: 5.12 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc(/C=N/CCCCCCNC(=O)c2ccccc2O)c(c(c1)Br)O
  • InChi: 1S/C20H22Br2N2O3/c21-15-11-14(19(26)17(22)12-15)13-23-9-5-1-2-6-10-24-20(27)16-7-3-4-8-18(16)25/h3-4,7-8,11-13,25-26H,1-2,5-6,9-10H2,(H,24,27)/b23-13+
  • InChiKey: GPSMLBVXSMDRGK-YDZHTSKRSA-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

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 falciparum beta-ketoacyl-ACP synthase III 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
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
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 knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative 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
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
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0445 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0028 0.064
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0028 0.0773
Brugia malayi hypothetical protein 0.0243 0.596 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.0445 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.0445 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0445 1
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.0445 0.0747
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.0445 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0368 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.0445 1
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.596 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.0445 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0368 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.0445 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.596 1
Brugia malayi Inositol-1 0.0038 0.0028 0.0048
Onchocerca volvulus 0.005 0.0364 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 1 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0028 0.064
Loa Loa (eye worm) hypothetical protein 0.0051 0.0412 0.0647
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.0445 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.0445 0.0747
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0412 0.0692
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0445 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0028 0.0048
Schistosoma mansoni hypothetical protein 0.005 0.0364 0.8182
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0445 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0368 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.0445 0.0703
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0368 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 1 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.596 1
Schistosoma mansoni survival motor neuron protein 0.005 0.0364 0.8182
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 1 0.5
Brugia malayi MAP kinase sur-1 0.0052 0.0445 0.0747
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0445 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.0445 0.0747
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0412 0.0647
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.0445 0.0747
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0445 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0368 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0412 0.0692
Trypanosoma brucei protein kinase, putative 0.0052 0.0445 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0364 0.0611
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0028 0.0048
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0445 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.25 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.