Detailed information for compound 1272201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.846 | Formula: C17H25ClN2O
  • H donors: 0 H acceptors: 1 LogP: 3.9 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)CC(=O)N1C(C)Cc2c1cccc2.Cl
  • InChi: 1S/C17H24N2O.ClH/c1-13-7-9-18(10-8-13)12-17(20)19-14(2)11-15-5-3-4-6-16(15)19;/h3-6,13-14H,7-12H2,1-2H3;1H
  • InChiKey: ZVMXGPQOJADHQL-UHFFFAOYSA-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
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
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) AGC/RSK/RSK protein kinase 0.0344 0.3175 0.0195
Entamoeba histolytica protein kinase 2, putative 0.0667 0.6419 0.6419
Schistosoma mansoni serine/threonine kinase 0.0344 0.3175 0.0379
Brugia malayi Protein kinase domain containing protein 0.0344 0.3175 0.0195
Brugia malayi Protein kinase domain containing protein 0.0344 0.3175 0.0195
Echinococcus granulosus serine threonine protein kinase nrc 0.0667 0.6419 0.9411
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0667 0.6419 0.9411
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0659 0.6345 0.9195
Entamoeba histolytica protein kinase, putative 0.1003 0.9797 0.9797
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0344 0.3175 0.0195
Schistosoma mansoni serine/threonine-protein kinase 0.0687 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.1023 1 1
Echinococcus granulosus nervana 2 0.0659 0.6345 0.9195
Leishmania major folate/biopterin transporter, putative 0.0028 0 0.5
Entamoeba histolytica protein kinase, putative 0.1023 1 1
Trichomonas vaginalis AGC family protein kinase 0.1023 1 1
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0028 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.3175 0.0379
Echinococcus granulosus Glutaredoxin protein 5 0.0659 0.6345 0.9195
Schistosoma mansoni atypical protein kinase C 0.0344 0.3175 0.0379
Leishmania major protein kinase, putative 0.0028 0 0.5
Toxoplasma gondii AGC kinase 0.1003 0.9797 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0687 0.6622 0.6622
Echinococcus multilocularis rac serine:threonine kinase 0.0687 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.0344 0.3175 0.3175
Trichomonas vaginalis AGC family protein kinase 0.1023 1 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0344 0.3175 0.0195
Leishmania major serine/threonine-protein kinase a, putative 0.0028 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.3175 0.0379
Trichomonas vaginalis AGC family protein kinase 0.0344 0.3175 0.3175
Trichomonas vaginalis AGC family protein kinase 0.1023 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.3175 0.0379
Brugia malayi p70 ribosomal S6 kinase beta 0.1003 0.9797 0.9708
Trichomonas vaginalis AGC family protein kinase 0.1023 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0687 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.1023 1 1
Giardia lamblia Kinase, AGC PKA 0.0667 0.6419 0.5
Trypanosoma cruzi Protein kinase B 0.0687 0.6622 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0667 0.6419 0.9411
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.3175 0.0379
Echinococcus multilocularis Glutaredoxin protein 5 0.0659 0.6345 0.9195
Echinococcus granulosus serine/threonine protein kinase 0.0687 0.6622 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.1003 0.9797 0.9708
Mycobacterium ulcerans glutaminase 0.033 0.3039 0.5
Loa Loa (eye worm) hypothetical protein 0.0344 0.3175 0.0195
Brugia malayi protein kinase C II. 0.0344 0.3175 0.0195
Schistosoma mansoni serine/threonine-protein kinase 0.0687 0.6622 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0659 0.6345 0.9195
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0667 0.6419 0.9694
Entamoeba histolytica PH domain containing protein kinase, putative 0.0687 0.6622 0.6622
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.3175 0.0379
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.3175 0.0379
Echinococcus granulosus nervana 2 0.0659 0.6345 0.9195
Entamoeba histolytica protein kinase, putative 0.1023 1 1
Echinococcus multilocularis nervana 2 0.0659 0.6345 0.9195
Trichomonas vaginalis AGC family protein kinase 0.0364 0.3378 0.3378
Loa Loa (eye worm) AGC/PKN protein kinase 0.0344 0.3175 0.0195
Entamoeba histolytica protein kinase, putative 0.0344 0.3175 0.3175
Trichomonas vaginalis AGC family protein kinase 0.1023 1 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.1023 1 1
Echinococcus multilocularis nervana 2 0.0659 0.6345 0.9195
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0336 0.3101 0.3101
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0667 0.6419 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0344 0.3175 0.0195
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0028 0 0.5
Loa Loa (eye worm) AGC/NDR protein kinase 0.0344 0.3175 0.0195
Trichomonas vaginalis glutaminase, putative 0.033 0.3039 0.3039
Brugia malayi Hr1 repeat family protein 0.0344 0.3175 0.0195
Leishmania major protein kinase, putative 0.0028 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.3175 0.0379
Trichomonas vaginalis AGC family protein kinase 0.0344 0.3175 0.3175
Loa Loa (eye worm) AGC/AKT protein kinase 0.1023 1 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0667 0.6419 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5858 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) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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