Detailed information for compound 680290

Basic information

Technical information
  • TDR Targets ID: 680290
  • Name: ZINC02618965
  • MW: 356.846 | Formula: C20H21ClN2O2
  • H donors: 1 H acceptors: 2 LogP: 3.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)C(=O)c1ccccc1C)Nc1ccccc1Cl
  • InChi: 1S/C20H21ClN2O2/c1-14-6-2-3-7-16(14)20(25)23-12-10-15(11-13-23)19(24)22-18-9-5-4-8-17(18)21/h2-9,15H,10-13H2,1H3,(H,22,24)
  • InChiKey: CLFWQGVRYNAUMP-UHFFFAOYSA-N  

Network

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Synonyms

  • STK025191

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 galactokinase, putative 0.0021 0 0.5
Echinococcus granulosus galactokinase 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Echinococcus multilocularis N acetylgalactosamine kinase 0.0021 0 0.5
Leishmania major galactokinase-like protein 0.0021 0 0.5
Echinococcus multilocularis Mevalonate galactokinase 0.0021 0 0.5
Leishmania major phosphomevalonate kinase protein, putative 0.0021 0 0.5
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0163 1 0.5
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0151 0.9145 0.5
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0021 0 0.5
Trypanosoma brucei mevalonate kinase, putative 0.0021 0 0.5
Trichomonas vaginalis galactokinase, putative 0.0021 0 0.5
Trypanosoma brucei homoserine kinase 0.0021 0 0.5
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0163 1 1
Leishmania major homoserine kinase, putative 0.0021 0 0.5
Loa Loa (eye worm) galactokinase 0.0021 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0106 0.599 0.599
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0021 0 0.5
Leishmania major mevalonate kinase, putative 0.0021 0 0.5
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0142 0.8515 0.5
Trypanosoma cruzi galactokinase, putative 0.0021 0 0.5
Treponema pallidum hypothetical protein 0.0163 1 0.5
Echinococcus granulosus Mevalonate galactokinase 0.0021 0 0.5
Trypanosoma cruzi homoserine kinase 0.0021 0 0.5
Giardia lamblia Mevalonate kinase 0.0021 0 0.5
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0142 0.8515 0.5
Trichomonas vaginalis galactokinase, putative 0.0021 0 0.5
Trichomonas vaginalis galactokinase, putative 0.0021 0 0.5
Schistosoma mansoni galactokinase 0.0021 0 0.5
Entamoeba histolytica galactokinase, putative 0.0021 0 0.5
Echinococcus multilocularis galactokinase 0.0021 0 0.5
Trichomonas vaginalis galactokinase, putative 0.0021 0 0.5
Trypanosoma cruzi homoserine kinase 0.0021 0 0.5
Brugia malayi mevalonate kinase family protein 0.0021 0 0.5
Trypanosoma cruzi mevalonate kinase, putative 0.0021 0 0.5
Schistosoma mansoni mevalonate kinase 0.0021 0 0.5
Echinococcus granulosus N acetylgalactosamine kinase 0.0021 0 0.5
Brugia malayi galactokinase family protein 0.0021 0 0.5
Toxoplasma gondii GHMP kinase, putative 0.0021 0 0.5
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0142 0.8515 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 27.809 uM PUBCHEM_BIOASSAY: Bacterial Growth Inhibition Counterscreen using BacTiter-Glo Measured in Microorganism System Using Plate Reader - 2093-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488938] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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