Detailed information for compound 1848601

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.756 | Formula: C13H11ClF5N3OS
  • H donors: 2 H acceptors: 2 LogP: 2.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1c[nH]cn1)N)CSc1c(F)c(F)c(c(c1F)F)F.Cl
  • InChi: 1S/C13H10F5N3OS.ClH/c14-8-9(15)11(17)13(12(18)10(8)16)23-3-7(22)6(19)1-5-2-20-4-21-5;/h2,4,6H,1,3,19H2,(H,20,21);1H/t6-;/m0./s1
  • InChiKey: ZTWRPABDXWGSPF-RGMNGODLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Brucella suis biovar 1 (strain 1330) Histidinol dehydrogenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae Probable histidinol dehydrogenase HisD (HDH) Get druggable targets OG5_129099 All targets in OG5_129099
Mycobacterium ulcerans histidinol dehydrogenase Get druggable targets OG5_129099 All targets in OG5_129099
Candida albicans Phosphoribosyl-AMP cyclohydrolase Get druggable targets OG5_129099 All targets in OG5_129099
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) Get druggable targets OG5_129099 All targets in OG5_129099
Candida albicans Phosphoribosyl-AMP cyclohydrolase Get druggable targets OG5_129099 All targets in OG5_129099
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
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Echinococcus multilocularis tyrosine protein kinase shark 0.1995 1 1
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) 0.0876 0.4224 0.5
Mycobacterium ulcerans histidinol dehydrogenase 0.0876 0.4224 0.5
Onchocerca volvulus 0.0059 0 0.5
Brugia malayi SH2 domain containing protein 0.0059 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Onchocerca volvulus 0.0059 0 0.5
Brugia malayi protein-tyrosine kinase 0.0059 0 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Onchocerca volvulus 0.0059 0 0.5
Loa Loa (eye worm) TK protein kinase 0.0059 0 0.5
Mycobacterium leprae Probable histidinol dehydrogenase HisD (HDH) 0.0876 0.4224 0.5
Schistosoma mansoni tyrosine kinase 0.1949 0.9764 0.9764
Brugia malayi hypothetical protein 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0059 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0059 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0059 0 0.5
Schistosoma mansoni tyrosine kinase 0.1995 1 1
Onchocerca volvulus 0.0059 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Onchocerca volvulus 0.0059 0 0.5
Brugia malayi SRC-1 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Brugia malayi SH2 domain containing protein 0.0059 0 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0059 0 0.5
Onchocerca volvulus 0.0059 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0059 0 0.5
Loa Loa (eye worm) SRC-1 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0059 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19.23 uM Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition ChEMBL. No reference

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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