Detailed information for compound 1422844

Basic information

Technical information
  • TDR Targets ID: 1422844
  • Name: dimethyl 2-[(methoxycarbonylamino)-(2-non-1-y nylphenyl)methyl]propanedioate
  • MW: 417.495 | Formula: C23H31NO6
  • H donors: 1 H acceptors: 3 LogP: 5.32 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCC#Cc1ccccc1C(C(C(=O)OC)C(=O)OC)NC(=O)OC
  • InChi: 1S/C23H31NO6/c1-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)20(24-23(27)30-4)19(21(25)28-2)22(26)29-3/h12-13,15-16,19-20H,5-10H2,1-4H3,(H,24,27)
  • InChiKey: TUTSNPUQCJOVLY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioic acid dimethyl ester
  • 2-[(carbomethoxyamino)-(2-non-1-ynylphenyl)methyl]malonic acid dimethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 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
Brugia malayi Cytochrome P450 family 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Cryptosporidium parvum conserved hypothetical protein 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 infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Trichomonas vaginalis ap endonuclease, putative 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Plasmodium yoelii putative AP endonuclease-related 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 braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) CYP4Cod1 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Treponema pallidum exodeoxyribonuclease (exoA) 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
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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 braziliensis apurinic/apyrimidinic endonuclease-redox 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Trypanosoma cruzi cytochrome P450, putative 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, 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
Toxoplasma gondii exonuclease III APE 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
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 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 exodeoxyribonuclease III family 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
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 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1454 0.7349
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.1454 0.5
Loa Loa (eye worm) TAR-binding protein 0.0063 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1454 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.8291 0.8291
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1979 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1979 0.1979
Echinococcus multilocularis GPCR, family 2 0.0017 0.0352 0.0352
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.1454 0.7349
Schistosoma mansoni ap endonuclease 0.0023 0.1454 0.1454
Leishmania major hypothetical protein, conserved 0.0025 0.1979 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.1454 0.1454
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.1599 0.1599
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1979 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.8291 0.8291
Brugia malayi Cytochrome P450 family protein 0.0059 0.9067 0.9067
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.1599 0.8083
Schistosoma mansoni hypothetical protein 0.0017 0.0352 0.0352
Schistosoma mansoni ap endonuclease 0.0023 0.1454 0.1454
Loa Loa (eye worm) CYP4Cod1 0.0023 0.1599 0.1599
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Echinococcus granulosus tar DNA binding protein 0.0063 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0352 0.0352
Schistosoma mansoni hypothetical protein 0.0017 0.0352 0.0352
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0352 0.0352
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.1454 0.7349
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1979 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1979 1
Loa Loa (eye worm) RNA binding protein 0.0063 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1979 1
Echinococcus granulosus GPCR family 2 0.0017 0.0352 0.0352
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.4616 0.4616
Brugia malayi TAR-binding protein 0.0063 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.1599 0.8083
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.9067 0.9067
Brugia malayi Cytochrome P450 family protein 0.0023 0.1599 0.1599
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.1454 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Toxoplasma gondii exonuclease III APE 0.0023 0.1454 0.7349
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0352 0.0352
Loa Loa (eye worm) hypothetical protein 0.0017 0.0352 0.0352
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.1599 0.1599
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.8291 0.8291
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.8291 0.8291
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.1454 0.7349
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.1454 0.7349
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1979 1
Schistosoma mansoni hypothetical protein 0.0038 0.4616 0.4616
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0352 0.0352
Leishmania major cytochrome p450-like protein 0.0023 0.1599 0.8083
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.1454 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.1599 1
Echinococcus multilocularis tar DNA binding protein 0.0063 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.1454 0.1454
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1454 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.4616 0.4616
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.1454 0.1454
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.1454 0.1454
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0352 0.0352
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0352 0.0352
Brugia malayi hypothetical protein 0.0016 0.01 0.01
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0352 0.0352
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1979 1
Trypanosoma brucei cytochrome P450, putative 0.0023 0.1599 0.8083
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.1454 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.1454 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 1 1
Brugia malayi hypothetical protein 0.0025 0.1979 0.1979
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1454 0.7349
Schistosoma mansoni hypothetical protein 0.0017 0.0352 0.0352
Brugia malayi Cytochrome P450 family protein 0.0023 0.1599 0.1599
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0352 0.0352

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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