Detailed information for compound 1497742

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.796 | Formula: C17H18ClN3O3
  • H donors: 2 H acceptors: 3 LogP: 2.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NNC(=O)c1ccncc1)CCCOc1ccc(c(c1)C)Cl
  • InChi: 1S/C17H18ClN3O3/c1-12-11-14(4-5-15(12)18)24-10-2-3-16(22)20-21-17(23)13-6-8-19-9-7-13/h4-9,11H,2-3,10H2,1H3,(H,20,22)(H,21,23)
  • InChiKey: UGTIRTLDHBFXTJ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.2776 0.2776
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0042 0.0042
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1325 0.4774
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0479 0.5949 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.2776 1
Echinococcus granulosus neuropeptide receptor A26 0.0461 0.5723 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0042 0.0073
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0479 0.5949 1
Treponema pallidum polypeptide deformylase (def) 0.0479 0.5949 1
Plasmodium vivax peptide deformylase, putative 0.0479 0.5949 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0479 0.5949 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0408 0.1471
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0183 0.2147 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.023 0.0829
Mycobacterium ulcerans peptide deformylase 0.0479 0.5949 1
Schistosoma mansoni ap endonuclease 0.0019 0.0042 0.102
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1325 0.4774
Schistosoma mansoni ap endonuclease 0.0019 0.0042 0.102
Trypanosoma brucei Polypeptide deformylase 1 0.0183 0.2147 1
Leishmania major polypeptide deformylase-like protein, putative 0.0183 0.2147 1
Plasmodium falciparum peptide deformylase 0.0479 0.5949 1
Schistosoma mansoni hypothetical protein 0.0033 0.023 0.5639
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0429 0.1544
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0042 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0183 0.2147 1
Echinococcus multilocularis neuropeptide s receptor 0.0461 0.5723 0.5723
Schistosoma mansoni survival motor neuron protein 0.0047 0.0408 1
Brugia malayi follicle stimulating hormone receptor 0.0229 0.2745 0.9889
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0042 0.5
Toxoplasma gondii hypothetical protein 0.0479 0.5949 1
Schistosoma mansoni hypothetical protein 0.0047 0.0408 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0042 0.015
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.2745 0.9889
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0042 0.015
Echinococcus granulosus neuropeptide s receptor 0.0461 0.5723 1
Brugia malayi MH2 domain containing protein 0.0119 0.1325 0.4774
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0429 0.1544
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0042 0.5
Trypanosoma brucei Peptide deformylase 2 0.0183 0.2147 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.023 0.0829
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0042 0.5
Onchocerca volvulus 0.0047 0.0408 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0429 0.1544
Echinococcus multilocularis neuropeptide receptor A26 0.0461 0.5723 0.5723
Trypanosoma cruzi Peptide deformylase 2, putative 0.0183 0.2147 1
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.2776 0.485
Brugia malayi hypothetical protein 0.0232 0.2776 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0429 0.1544
Chlamydia trachomatis peptide deformylase 0.0479 0.5949 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0183 0.2147 1

Activities

Activity type Activity value Assay description Source 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
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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