Detailed information for compound 1452070

Basic information

Technical information
  • TDR Targets ID: 1452070
  • Name: 3-[2-(1-cyclohexenyl)ethylamino]-1-(2,3-dichl orophenyl)pyrrolidine-2,5-dione
  • MW: 367.27 | Formula: C18H20Cl2N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(C(=O)N1c1cccc(c1Cl)Cl)NCCC1=CCCCC1
  • InChi: 1S/C18H20Cl2N2O2/c19-13-7-4-8-15(17(13)20)22-16(23)11-14(18(22)24)21-10-9-12-5-2-1-3-6-12/h4-5,7-8,14,21H,1-3,6,9-11H2
  • InChiKey: OVVBIWZXLCTBPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-(1-cyclohexenyl)ethylamino]-1-(2,3-dichlorophenyl)pyrrolidine-2,5-quinone
  • 3-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-(2,3-dichlorophenyl)-2,5-pyrrolidinedione
  • MLS000582748
  • SMR000201451

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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
Brugia malayi exodeoxyribonuclease III family protein 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
Schistosoma japonicum Aldehyde dehydrogenase, 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis ap endonuclease, 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
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans 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
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.0609 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.299 0.299
Schistosoma mansoni ap endonuclease 0.0023 0.0077 0.0077
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.299 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0.0609 0.2036
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0077 0.0259
Schistosoma mansoni tar DNA-binding protein 0.0195 1 1
Brugia malayi Cytochrome P450 family protein 0.0032 0.0609 0.0609
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0077 0.0259
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0077 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0077 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0195 1 1
Schistosoma mansoni tar DNA-binding protein 0.0195 1 1
Schistosoma mansoni tar DNA-binding protein 0.0195 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0077 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.299 0.299
Echinococcus granulosus tar DNA binding protein 0.0195 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0077 0.127
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0609 0.0609
Brugia malayi TAR-binding protein 0.0195 1 1
Leishmania major cytochrome p450-like protein 0.0032 0.0609 0.2036
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.299 1
Schistosoma mansoni tar DNA-binding protein 0.0195 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0077 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0077 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0609 0.0609
Brugia malayi Cytochrome P450 family protein 0.0067 0.2652 0.2652
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0077 0.0259
Mycobacterium leprae Conserved hypothetical protein 0.0021 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0195 1 1
Loa Loa (eye worm) TAR-binding protein 0.0195 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.299 0.299
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0077 0.0077
Mycobacterium leprae putative cytochrome p450 0.0021 0 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0077 0.0077
Brugia malayi RNA recognition motif domain containing protein 0.0195 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0077 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.299 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.299 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0077 0.127
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.299 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0077 0.0259
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0077 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0077 0.0077
Loa Loa (eye worm) CYP4Cod1 0.0032 0.0609 0.0609
Schistosoma mansoni ap endonuclease 0.0023 0.0077 0.0077
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.2652 0.2652
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.299 1
Trypanosoma brucei cytochrome P450, putative 0.0032 0.0609 1
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.0609 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0077 0.5
Loa Loa (eye worm) RNA binding protein 0.0195 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.299 0.299
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0077 0.0077
Echinococcus multilocularis tar DNA binding protein 0.0195 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0077 0.127
Brugia malayi Cytochrome P450 family protein 0.0032 0.0609 0.0609

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 4.466835922 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.0022 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 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) 9.285 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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