Detailed information for compound 1281889

Basic information

Technical information
  • TDR Targets ID: 1281889
  • Name: [2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-(1 ,3-dioxoisoindol-2-yl)acetate
  • MW: 413.422 | Formula: C25H19NO5
  • H donors: 0 H acceptors: 4 LogP: 4.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C(=O)c1ccc(cc1)C)c1ccccc1)CN1C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C25H19NO5/c1-16-11-13-17(14-12-16)22(28)23(18-7-3-2-4-8-18)31-21(27)15-26-24(29)19-9-5-6-10-20(19)25(26)30/h2-14,23H,15H2,1H3
  • InChiKey: ACBNTTVBYNHSID-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(4-methylphenyl)-2-oxo-1-phenyl-ethyl] 2-(1,3-dioxoisoindolin-2-yl)acetate
  • 2-(1,3-dioxo-2-isoindolinyl)acetic acid [2-(4-methylphenyl)-2-oxo-1-phenylethyl] ester
  • 2-(1,3-diketoisoindolin-2-yl)acetic acid [2-keto-2-(4-methylphenyl)-1-phenyl-ethyl] ester
  • [2-(4-methylphenyl)-2-oxo-1-phenyl-ethyl] 2-(1,3-dioxoisoindol-2-yl)ethanoate
  • T0515-3568
  • 2-(4-methylphenyl)-2-oxo-1-phenylethyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
  • MLS000576727
  • SMR000197195

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cytochrome P450 556 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like 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
Leishmania braziliensis 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) 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
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni amine GPCR 0.0356 0.4529 0.4529
Leishmania major GTP-binding protein, putative 0.0021 0.0078 0.1113
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0078 0.1113
Echinococcus multilocularis importin subunit beta 1 0.0029 0.018 0.018
Echinococcus granulosus GPCR family 2 0.0048 0.0428 0.0428
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0705 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0054 0.112
Brugia malayi Cytochrome P450 family protein 0.0019 0.0049 0.0272
Entamoeba histolytica Ran family GTPase 0.0021 0.0078 0.0377
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.0705 1
Schistosoma mansoni ran 0.0021 0.0078 0.0078
Schistosoma mansoni hypothetical protein 0.031 0.3912 0.3912
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.018 0.2557
Schistosoma mansoni hypothetical protein 0.0048 0.0428 0.0428
Toxoplasma gondii exonuclease III APE 0.002 0.0054 0.112
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0054 0.112
Schistosoma mansoni kinesin eg-5 0.0052 0.0481 0.0481
Brugia malayi Cytochrome P450 family protein 0.0019 0.0049 0.0272
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.0705 0.3922
Plasmodium vivax importin-beta 2, putative 0.0029 0.018 0.3746
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0107 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0428 0.1094
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0054 0.0764
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0054 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0054 0.0054
Echinococcus granulosus kinesin family 1 0.0398 0.508 0.508
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0049 0.0125
Schistosoma mansoni hypothetical protein 0.0346 0.4393 0.4393
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0049 0.0125
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0078 0.0574
Brugia malayi Kinesin motor domain containing protein 0.0052 0.0481 0.2678
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0107 0.1522
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0054 0.0054
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0054 1
Leishmania major importin beta-1 subunit, putative 0.0024 0.0107 0.1522
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0705 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.0428 0.0428
Brugia malayi Cytochrome P450 family protein 0.0032 0.0214 0.1193
Brugia malayi Latrophilin receptor protein 2 0.0048 0.0428 0.2383
Echinococcus multilocularis neuropeptide receptor A26 0.0477 0.6141 0.6141
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0078 0.0436
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0078 0.163
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.031 0.3912 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.0428 0.0428
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0078 0.02
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0054 0.0054
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.018 0.3746
Loa Loa (eye worm) kinesin-like protein KLP2 0.0052 0.0481 0.123
Brugia malayi Importin beta-1 subunit 0.0029 0.018 0.1003
Schistosoma mansoni metabotropic glutamate receptor 0.0019 0.0052 0.0052
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0214 0.0548
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0054 0.0764
Plasmodium falciparum importin beta, putative 0.0029 0.018 0.3746
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0078 0.1113
Toxoplasma gondii kinesin motor domain-containing protein 0.0052 0.0481 1
Echinococcus granulosus snurportin 1 0.031 0.3912 0.3912
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.0428 0.2383
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0054 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.0705 0.0705
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0054 0.03
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.0428 0.0428
Loa Loa (eye worm) hypothetical protein 0.0029 0.018 0.0461
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0049 0.0692
Schistosoma mansoni ran 0.0021 0.0078 0.0078
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.0705 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0049 0.0125
Schistosoma mansoni metabotropic glutamate receptor 0.0033 0.0236 0.0236
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.018 0.2557
Brugia malayi metabotropic glutamate receptor type 2 0.0019 0.0052 0.0287
Plasmodium vivax kinesin-5 0.0052 0.0481 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.018 0.018
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0078 0.1113
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0054 0.0764
Entamoeba histolytica hypothetical protein 0.0024 0.0107 0.0821
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0705 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0054 0.0138
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0768 1 1
Echinococcus multilocularis GPCR, family 2 0.0048 0.0428 0.0428
Schistosoma mansoni hypothetical protein 0.0103 0.1163 0.1163
Giardia lamblia Kinesin-5 0.0052 0.0481 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.1797 0.4594
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0033 0.0236 0.0236
Entamoeba histolytica kinesin, putative 0.0052 0.0481 0.6565
Echinococcus granulosus transcription factor Dp 1 0.004 0.0321 0.0321
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.1797 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0049 0.0444 0.0444
Schistosoma mansoni hypothetical protein 0.0048 0.0428 0.0428
Echinococcus granulosus metabotropic glutamate receptor 2 0.0033 0.0236 0.0236
Loa Loa (eye worm) hypothetical protein 0.0103 0.1163 0.2974
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0036 0.0272 0.1515
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0049 0.0692
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.0428 0.1094
Brugia malayi Metabotropic glutamate receptor precursor. 0.004 0.0322 0.1791
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0045 0.0394 0.0394
Echinococcus granulosus neuropeptide s receptor 0.0477 0.6141 0.6141
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0049 0.0692
Leishmania major cytochrome p450-like protein 0.0019 0.0049 0.0692
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0054 0.0764
Brugia malayi RNA, U transporter 1 0.0083 0.0891 0.496
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.0428 0.0428
Trichomonas vaginalis ran, putative 0.0021 0.0078 0.4593
Echinococcus multilocularis kinesin family 1 0.0398 0.508 0.508
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.0705 0.0705
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.1797 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.1797 0.4594
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0078 0.163
Loa Loa (eye worm) glutamate receptor 0.0016 0.0002 0.0005
Schistosoma mansoni importin beta-1 0.0029 0.018 0.018
Schistosoma mansoni hypothetical protein 0.0048 0.0428 0.0428
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0107 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.0705 0.0705
Schistosoma mansoni hypothetical protein 0.0048 0.0428 0.0428
Loa Loa (eye worm) hypothetical protein 0.0049 0.0444 0.1134
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.0705 0.1802
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0078 0.0078
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.1163 0.6474
Echinococcus granulosus microtubule associated protein 2 0.0716 0.9309 0.9309
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0107 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0049 0.0444 0.0444
Schistosoma mansoni microtubule-associated protein tau 0.0716 0.9309 0.9309
Plasmodium falciparum kinesin-5 0.0052 0.0481 1
Echinococcus multilocularis transcription factor Dp 1 0.004 0.0321 0.0321
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0078 0.163
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0078 0.0078
Echinococcus multilocularis neuropeptide s receptor 0.0477 0.6141 0.6141
Schistosoma mansoni ap endonuclease 0.002 0.0054 0.0054
Echinococcus multilocularis snurportin 1 0.031 0.3912 0.3912
Echinococcus multilocularis microtubule associated protein 2 0.0716 0.9309 0.9309
Loa Loa (eye worm) glutamate receptor 0.004 0.0322 0.0823
Schistosoma mansoni biogenic amine (5HT) receptor 0.0768 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0477 0.6141 0.6141
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0054 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 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
AC50 (functional) 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) 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) = 3.548133892 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) = 7.943282347 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
Potency (functional) 1.4716 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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