Detailed information for compound 1848608

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.69 | Formula: C13H11ClF5N3O2
  • H donors: 2 H acceptors: 2 LogP: 2.2 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1c[nH]cn1)N)COc1c(F)c(F)c(c(c1F)F)F.Cl
  • InChi: 1S/C13H10F5N3O2.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: RMTLUAFYNNXJSD-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
Candida albicans Phosphoribosyl-AMP cyclohydrolase Get druggable targets OG5_129099 All targets in OG5_129099
Mycobacterium ulcerans histidinol dehydrogenase 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
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0053 0 0.5
Toxoplasma gondii histone kinase SNF1, putative 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Giardia lamblia Kinase, CAMK CAMKL 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Leishmania major serine/threonine protein kinase, putative,protein kinase, putative 0.0053 0 0.5
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.0276 0.2704 1
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trypanosoma cruzi SNF1-related protein kinases, putative 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Mycobacterium ulcerans histidinol dehydrogenase 0.0876 1 0.5
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative 0.0276 0.2704 1
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.0276 0.2704 1
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0053 0 0.5
Plasmodium falciparum serine/threonine protein kinase KIN 0.0053 0 0.5
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.0276 0.2704 1
Trypanosoma brucei SNF1-related protein kinases, putative 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Giardia lamblia Kinase, CAMK CAMKL 0.0053 0 0.5
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) 0.0876 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0276 0.2704 1
Leishmania major protein kinase, putative,SNF1-related protein kinases, putative 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trypanosoma cruzi 5'-AMP-activated protein kinase catalytic subunit alpha, putative 0.0053 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0 0.5
Trypanosoma brucei 5'-AMP-activated protein kinase catalytic subunit alpha, putative 0.0053 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.78 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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