Detailed information for compound 1731180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 837.741 | Formula: C41H38BrF5N6OS
  • H donors: 0 H acceptors: 3 LogP: 8.26 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)C[N+](Cc1nnc(n1Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)(C)C.[Br-]
  • InChi: 1S/C41H38F5N6OS.BrH/c1-52(2,24-28-8-18-33(42)19-9-28)25-38-49-48-37(51(38)22-27-6-12-30(13-7-27)31-14-16-32(17-15-31)41(44,45)46)23-50-36-5-3-4-35(36)39(53)47-40(50)54-26-29-10-20-34(43)21-11-29;/h6-21H,3-5,22-26H2,1-2H3;1H/q+1;/p-1
  • InChiKey: URMMHEMUMKAYBS-UHFFFAOYSA-M  


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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni hypothetical protein 0.0185 0.2106 1
Schistosoma mansoni hypothetical protein 0.0185 0.2106 1
Echinococcus multilocularis muscleblind protein 1 0.0163 0.183 0.6046
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0018 0.0009 0.0029
Leishmania major pteridine reductase 1 0.0055 0.047 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Trypanosoma brucei oxidoreductase-like protein 0.0055 0.047 1
Echinococcus granulosus survival motor neuron protein 1 0.0259 0.3027 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0814 1 1
Mycobacterium ulcerans oxidoreductase 0.0055 0.047 0.0426
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0055 0.047 1
Trypanosoma brucei pteridine reductase 1 0.0055 0.047 1
Schistosoma mansoni survival motor neuron protein 0.0053 0.044 0.209
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0046 0.5
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0055 0.047 0.0426
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0055 0.047 0.0426
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0055 0.047 0.1551
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0055 0.047 0.0426
Brugia malayi Muscleblind-like protein 0.0163 0.183 0.6046
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0814 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Echinococcus multilocularis survival motor neuron protein 1 0.0259 0.3027 1
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Loa Loa (eye worm) retinol dehydrogenase 12 0.0055 0.047 0.1551
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0055 0.047 1
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0055 0.047 0.2229
Schistosoma mansoni dihydropteridine reductase 0.0055 0.047 0.2229
Toxoplasma gondii exonuclease III APE 0.0021 0.0046 0.0046
Echinococcus multilocularis geminin 0.0185 0.2106 0.6957
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0046 0.0151
Onchocerca volvulus 0.0053 0.044 0.9374
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0055 0.047 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0055 0.047 0.1551
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0055 0.047 0.0426
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0055 0.047 0.0426
Loa Loa (eye worm) hypothetical protein 0.0163 0.183 0.6046
Echinococcus multilocularis nmda type glutamate receptor 0.0018 0.0009 0.0029
Echinococcus multilocularis muscleblind protein 0.0163 0.183 0.6046
Trichomonas vaginalis hypothetical protein 0.0814 1 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.047 0.1551
Loa Loa (eye worm) hypothetical protein 0.0259 0.3027 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0055 0.047 0.0426
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0055 0.047 0.047
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0055 0.047 0.0426
Mycobacterium tuberculosis Possible oxidoreductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0814 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Echinococcus granulosus geminin 0.0185 0.2106 0.6957
Onchocerca volvulus 0.0055 0.047 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0814 1 1
Schistosoma mansoni hypothetical protein 0.0053 0.044 0.209
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0055 0.047 0.0426
Echinococcus granulosus nmda type glutamate receptor 0.0018 0.0009 0.0029
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Mycobacterium tuberculosis Probable oxidoreductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Loa Loa (eye worm) hypothetical protein 0.0163 0.183 0.6046
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0055 0.047 0.0426
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Plasmodium falciparum enoyl-acyl carrier reductase 0.0814 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0046 0.0151
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Mycobacterium tuberculosis Possible oxidoreductase 0.0055 0.047 0.0426
Schistosoma mansoni ap endonuclease 0.0021 0.0046 0.0218
Echinococcus granulosus muscleblind protein 0.0163 0.183 0.6046
Loa Loa (eye worm) oxidoreductase 0.0055 0.047 0.1551
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Schistosoma mansoni ap endonuclease 0.0021 0.0046 0.0218
Leishmania major oxidoreductase-like protein 0.0055 0.047 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0055 0.047 0.047
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.044 0.1454
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0814 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.047 0.1551
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0055 0.047 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0055 0.047 1
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0055 0.047 0.0426
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0046 0.0151
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0046 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0055 0.047 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0055 0.047 0.0426
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0046 0.0151
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0055 0.047 0.0426
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0055 0.047 0.1551
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0055 0.047 0.1551
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0055 0.047 1
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0055 0.047 0.0426
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0055 0.047 1
Brugia malayi hypothetical protein 0.0259 0.3027 1
Onchocerca volvulus 0.0055 0.047 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0814 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0055 0.047 0.0426
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0055 0.047 0.047

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) Inhibition of plasma Lp-PLA2 in Apo-E mouse model at 50 mg/kg, ip measured after 24 hrs by in vivo inhibition assay ChEMBL. 23385210

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

No literature references available for this target.

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