Detailed information for compound 1857118

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.354 | Formula: C17H21NO2
  • H donors: 1 H acceptors: 2 LogP: 3.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(N/C=C/1\C(=O)CC(CC1=O)c1ccccc1)C
  • InChi: 1S/C17H21NO2/c1-3-12(2)18-11-15-16(19)9-14(10-17(15)20)13-7-5-4-6-8-13/h4-8,11-12,14,18H,3,9-10H2,1-2H3/b15-11-
  • InChiKey: CNGRYLDSHKKVRW-PTNGSMBKSA-N  

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 aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis ap 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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 Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
Trypanosoma brucei gambiense apurinic/apyrimidinic 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Treponema pallidum exodeoxyribonuclease (exoA) 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii putative AP endonuclease-related 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1263 0.0117
Loa Loa (eye worm) hypothetical protein 0.0054 0.6636 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1263 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 1 1
Trypanosoma brucei unspecified product 0.0023 0.1263 0.1904
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Echinococcus granulosus dna polymerase eta 0.0054 0.6636 0.6195
Echinococcus multilocularis dna polymerase eta 0.0054 0.6636 0.6195
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.116 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.6636 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Leishmania major DNA polymerase eta, putative 0.0054 0.6636 0.6195
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.1263 0.0117
Leishmania major DNA polymerase eta, putative 0.0038 0.3829 0.302
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.3829 0.4874
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.116 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1263 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1263 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.1263 0.0117
Schistosoma mansoni DNA polymerase eta 0.0054 0.6636 0.6195
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Leishmania major DNA polymerase kappa, putative 0.0023 0.1263 0.0117
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1263 0.0189
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1263 0.0189
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.1263 0.0117
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.116 0.1747
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1263 0.1904
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.116 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.6636 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1263 0.0189
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.116 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.1263 0.0117
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1263 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1263 0.0189
Echinococcus granulosus dna polymerase kappa 0.0023 0.1263 0.0117
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.6636 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1263 0.0117
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1263 0.0189
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1263 0.0117
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1263 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1263 0.0117
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.1263 0.0117
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.1263 0.0117
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.3829 0.302
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1263 0.1904
Giardia lamblia DINP protein human, muc B family 0.0023 0.1263 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1263 0.0189

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 18.526 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) = 19.9526 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) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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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