Detailed information for compound 1734641

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 836.753 | Formula: C42H39BrF5N5OS
  • H donors: 0 H acceptors: 2 LogP: 8.84 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)C[N+](Cc1cnc(n1Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)(C)C.[Br-]
  • InChi: 1S/C42H39F5N5OS.BrH/c1-52(2,25-29-8-18-34(43)19-9-29)26-36-22-48-39(50(36)23-28-6-12-31(13-7-28)32-14-16-33(17-15-32)42(45,46)47)24-51-38-5-3-4-37(38)40(53)49-41(51)54-27-30-10-20-35(44)21-11-30;/h6-22H,3-5,23-27H2,1-2H3;1H/q+1;/p-1
  • InChiKey: NUEKPXAABJDRHR-UHFFFAOYSA-M  

Network

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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
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0127 0.0089 0.0218
Mycobacterium leprae POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE) 0.0077 0 0.5
Mycobacterium leprae Probable homoserine o-acetyltransferase MetA 0.0077 0 0.5
Mycobacterium tuberculosis Possible haloalkane dehalogenase 0.0097 0.0036 0.0037
Brugia malayi hydrolase, alpha/beta fold family protein 0.0127 0.0089 0.0218
Trypanosoma cruzi hypothetical protein, conserved 0.2361 0.4101 1
Trypanosoma cruzi hypothetical protein, conserved 0.2361 0.4101 1
Loa Loa (eye worm) lipase 0.2361 0.4101 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.0192 0.0467
Mycobacterium tuberculosis Possible hydrolase 0.0127 0.0089 0.0091
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0127 0.0089 0.0218
Echinococcus multilocularis abhydrolase domain containing protein 11 0.0184 0.0192 0.0467
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.2361 0.4101 1
Mycobacterium leprae Probable exported protease 0.0077 0 0.5
Mycobacterium leprae Possible short-chain dehydrogenase EphD 0.0077 0 0.5
Giardia lamblia ENC6 protein 0.0077 0 0.5
Brugia malayi Lipase family protein 0.2361 0.4101 1
Entamoeba histolytica alpha/beta hydrolase domain protein, putative 0.0077 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.0036 0.0037
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0127 0.0089 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.2361 0.4101 1
Onchocerca volvulus 0.2361 0.4101 1
Mycobacterium tuberculosis Conserved protein 0.0097 0.0036 0.0037
Leishmania major hypothetical protein, conserved 0.2361 0.4101 1
Entamoeba histolytica hypothetical protein 0.0077 0 0.5
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.557 0.9862 1
Plasmodium vivax alpha/beta hydrolase, putative 0.0184 0.0192 1
Mycobacterium tuberculosis Probable haloalkane dehalogenase 0.0097 0.0036 0.0037
Mycobacterium ulcerans hydrolase 0.0127 0.0089 0.0089
Schistosoma mansoni family S33 non-peptidase homologue (S33 family) 0.0184 0.0192 1
Echinococcus granulosus abhydrolase domain containing protein 11 0.0184 0.0192 0.0467
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0127 0.0089 0.0218
Leishmania major hypothetical protein, conserved 0.0127 0.0089 0.0218
Mycobacterium leprae POSSIBLE SECRETED PROTEASE 0.0077 0 0.5
Trichomonas vaginalis lipase containing protein, putative 0.2361 0.4101 1
Mycobacterium leprae Probable exported protease 0.0077 0 0.5
Trypanosoma brucei lipase domain protein, putative 0.2361 0.4101 1
Plasmodium falciparum alpha/beta hydrolase, putative 0.0184 0.0192 1
Entamoeba histolytica alpha/beta hydrolase fold protein, putative 0.0077 0 0.5
Trichomonas vaginalis lipase containing protein, putative 0.2361 0.4101 1
Trypanosoma brucei lipase domain protein, putative 0.2361 0.4101 1

Activities

No activities found for this compound.

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.

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