Detailed information for compound 944093

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.394 | Formula: C22H19BrN6O3S
  • H donors: 1 H acceptors: 4 LogP: 5.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccccc1c1csc(n1)N/N=C/c1ccc(cc1)OCCn1c(C)ncc1[N+](=O)[O-]
  • InChi: 1S/C22H19BrN6O3S/c1-15-24-13-21(29(30)31)28(15)10-11-32-17-8-6-16(7-9-17)12-25-27-22-26-20(14-33-22)18-4-2-3-5-19(18)23/h2-9,12-14H,10-11H2,1H3,(H,26,27)/b25-12+
  • InChiKey: QBKNEXQROSPNSW-BRJLIKDPSA-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
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
Chlamydia trachomatis oxoacyl-ACP synthase III 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
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 beta-ketoacyl synthase-like protein 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
Mycobacterium ulcerans 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
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 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
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
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0871 0.5
Echinococcus granulosus microsomal glutathione S transferase 3 0.0117 0.2206 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.7449 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0871 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0871 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 0.7449 0.5
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0383 0.7449 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.0117 0.2206 0.2206
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 0.7449 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0019 0.0271 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0019 0.0271 0.1229
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 0.7449 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0019 0.0271 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0018 0.0246 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0871 0.5
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0117 0.2206 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0019 0.0271 0.1229
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 0.7449 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 0.7449 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0021 0.0306 0.0306
Toxoplasma gondii MAPEG family protein 0.0117 0.2206 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.7449 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0221 0.8141
Schistosoma mansoni voltage-gated potassium channel 0.0021 0.0306 0.0306
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0018 0.0246 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0871 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 26.9 ug ml-1 Antibacterial activity against Escherichia coli after 24 hrs by MTT method ChEMBL. 25318998
IC50 (binding) = 4.9 uM Inhibition of Escherichia coli FabH ChEMBL. 25318998

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.