Detailed information for compound 228735

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.627 | Formula: C18H9BrClF3N2O4
  • H donors: 2 H acceptors: 4 LogP: 5.34 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1oc(nc1/C=N/c1cc(Cl)c(cc1C(=O)O)Br)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C18H9BrClF3N2O4/c19-11-5-10(16(26)27)13(6-12(11)20)24-7-14-17(28)29-15(25-14)8-1-3-9(4-2-8)18(21,22)23/h1-7,28H,(H,26,27)/b24-7+
  • InChiKey: PECHMJMEGDLELB-HCBMXOAHSA-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
Bacillus subtilis (strain 168) Holo-[acyl-carrieir-protein] synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi holo-[acyl-carrier-protein] synthase, putative Get druggable targets OG5_130884 All targets in OG5_130884
Mycobacterium leprae HOLO-[ACYL-CARRIER PROTEIN] SYNTHASE ACPS (HOLO-ACP SYNTHASE) (CoA:APO-[ACP]PANTETHEINEPHOSPHOTRANSFERASE) (CoA:APO-[ACYL-CARRIE Get druggable targets OG5_130884 All targets in OG5_130884
Candida albicans similar to holo-(acyl carrier protein) synthase Get druggable targets OG5_130884 All targets in OG5_130884
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie Get druggable targets OG5_130884 All targets in OG5_130884
Plasmodium yoelii hypothetical protein Get druggable targets OG5_130884 All targets in OG5_130884
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase Get druggable targets OG5_130884 All targets in OG5_130884
Plasmodium berghei holo-[acyl-carrier-protein] synthase, putative Get druggable targets OG5_130884 All targets in OG5_130884
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative Get druggable targets OG5_130884 All targets in OG5_130884
Candida albicans similar to holo-(acyl carrier protein) synthase Get druggable targets OG5_130884 All targets in OG5_130884
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative Get druggable targets OG5_130884 All targets in OG5_130884
Treponema pallidum 4'-phosphopantetheinyl transferase Get druggable targets OG5_130884 All targets in OG5_130884
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase Get druggable targets OG5_130884 All targets in OG5_130884
Chlamydia trachomatis holo [acyl-carrier protein] synthase Get druggable targets OG5_130884 All targets in OG5_130884

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax hypothetical protein, conserved Holo-[acyl-carrieir-protein] synthase   121 aa 106 aa 25.5 %
Loa Loa (eye worm) reduced folate carrier family protein Holo-[acyl-carrieir-protein] synthase   121 aa 97 aa 24.7 %
Trichomonas vaginalis conserved hypothetical protein Holo-[acyl-carrieir-protein] synthase   121 aa 117 aa 24.8 %
Plasmodium vivax cloroquine resistance asscociatd protein Cg7, putative Holo-[acyl-carrieir-protein] synthase   121 aa 101 aa 25.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0143 0.8135 0.5
Brugia malayi Thioredoxin reductase 0.0048 0.0887 0.0887
Echinococcus granulosus 6 phosphofructokinase 0.0111 0.5715 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0111 0.5649 0.657
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.5715 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.5715 0.5
Brugia malayi PAS domain containing protein 0.005 0.0994 0.0994
Mycobacterium leprae HOLO-[ACYL-CARRIER PROTEIN] SYNTHASE ACPS (HOLO-ACP SYNTHASE) (CoA:APO-[ACP]PANTETHEINEPHOSPHOTRANSFERASE) (CoA:APO-[ACYL-CARRIE 0.0115 0.597 0.3392
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0143 0.8135 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0111 0.5649 0.657
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0123 0.6595 0.7876
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.5715 0.5879
Brugia malayi 6-phosphofructokinase 0.0111 0.5715 0.5715
Brugia malayi 6-phosphofructokinase 0.0111 0.5715 0.5715
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0887 0.1552
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0111 0.5649 0.657
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.5715 1
Echinococcus multilocularis 6 phosphofructokinase 0.0111 0.5715 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0154 0.9006 0.8909
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0143 0.8135 1
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.5715 0.5
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0143 0.8135 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0143 0.8135 1
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0123 0.6595 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.5715 0.5298
Leishmania major ATP-dependent phosphofructokinase 0.0111 0.5715 1
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.5715 0.5
Toxoplasma gondii thioredoxin reductase 0.0048 0.0887 0.5
Mycobacterium tuberculosis Probable reductase 0.0111 0.5649 0.657
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.5715 0.5298
Brugia malayi hypoxia-induced factor 1 0.0154 0.9006 0.9006
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0111 0.5715 0.0695
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0143 0.8135 1
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.5715 0.5
Brugia malayi phosphofructokinase 0.0111 0.5715 0.5715
Onchocerca volvulus 0.0037 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0123 0.6595 0.7876
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.5715 0.5879
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0123 0.6595 0.7876
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.5715 0.5
Loa Loa (eye worm) phosphofructokinase 0.0111 0.5715 0.5298
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0887 0.1552
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.5715 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0111 0.5715 0.7025
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0111 0.5715 0.6661
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.5715 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0111 0.5649 0.657
Brugia malayi glutathione reductase 0.0048 0.0887 0.0887
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0143 0.8135 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0111 0.5649 0.657

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay ChEMBL. 14684293
IC50 (binding) = 2 uM In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay ChEMBL. 14684293
MIC (functional) = 50 uM Minimum inhibitory concentration required against Escherichia faecalis VRE strain was determined ChEMBL. 14684293
MIC (functional) = 100 uM Minimum inhibitory concentration required against Escherichia faecalis ATCC strain was determined ChEMBL. 14684293
MIC (functional) = 100 uM Minimum inhibitory concentration required against Streptococcus pneumoniae ChEMBL. 14684293
MIC (functional) > 200 uM Minimum inhibitory concentration required against Bacillus subtilis was determined ChEMBL. 14684293

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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