Detailed information for compound 1222986

Basic information

Technical information
  • TDR Targets ID: 1222986
  • Name: methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)- 4-oxobutanoate
  • MW: 316.779 | Formula: C18H17ClO3
  • H donors: 0 H acceptors: 2 LogP: 4.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(c1ccc(cc1)C)CC(=O)c1ccc(cc1)Cl
  • InChi: 1S/C18H17ClO3/c1-12-3-5-13(6-4-12)16(18(21)22-2)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,11H2,1-2H3
  • InChiKey: ORJDDJNWYJLTSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxo-butanoate
  • 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid methyl ester
  • 4-(4-chlorophenyl)-4-keto-2-(4-methylphenyl)butyric acid methyl ester
  • MLS000325931
  • SMR000170011
  • 7J-524S
  • Oprea1_269966

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0579 0.4533 0.4533
Mycobacterium ulcerans hypothetical protein 0.0645 0.5088 1
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0061 0.0141 0.0356
Toxoplasma gondii DNA polymerase family B protein 0.0061 0.0141 0.1088
Loa Loa (eye worm) hypothetical protein 0.0305 0.2204 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.1224 1 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.011 0.0278
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0178 0.0449
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0061 0.0141 0.0356
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0172 0.1081 0.1081
Brugia malayi DNA polymerase family B containing protein 0.0061 0.0141 0.1224
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0511 0.3957 0.3957
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.011 0.0278
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.1546 0.3907
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0178 0.0449
Echinococcus granulosus muscleblind protein 0.018 0.1151 0.2909
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0061 0.0141 0.0141
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.011 0.0278
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0511 0.3957 0.3957
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0061 0.0141 0.0639
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0061 0.0141 0.0141
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.1224 1 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0061 0.0141 0.0356
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0178 0.0449
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0061 0.0141 0.0356
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0061 0.0141 0.0356
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0172 0.1081 0.1081
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.018 0.1146 0.8841
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0063 0.0154 0.0389
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0061 0.0141 0.0141
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0511 0.3957 0.3957
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0061 0.0141 0.0356
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0061 0.0141 0.0356
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0061 0.0141 0.0141
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0511 0.3957 0.3957
Brugia malayi mbt repeat family protein 0.0058 0.011 0.0957
Giardia lamblia Rrm3p helicase 0.0511 0.3957 1
Loa Loa (eye worm) MBCTL1 0.0066 0.0178 0.0807
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.021 0.14 0.14
Onchocerca volvulus DNA polymerase homolog 0.0061 0.0141 0.0147
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0579 0.4533 0.4533
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0178 0.0449
Mycobacterium tuberculosis Conserved hypothetical protein 0.0645 0.5088 0.5
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0511 0.3957 1
Toxoplasma gondii hypothetical protein 0.0197 0.1296 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0172 0.1081 0.1081
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.011 0.0278
Loa Loa (eye worm) hypothetical protein 0.018 0.1151 0.5223
Plasmodium vivax DNA polymerase alpha, putative 0.018 0.1146 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.018 0.1146 0.9952
Entamoeba histolytica DNA repair and recombination protein, putative 0.0511 0.3957 1
Echinococcus multilocularis muscleblind protein 0.018 0.1151 0.2909
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0061 0.0141 0.0141
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0061 0.0141 0.0141
Entamoeba histolytica hypothetical protein, conserved 0.0511 0.3957 1
Giardia lamblia DNA polymerase alpha subunit A 0.0188 0.1212 0.2807
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0061 0.0141 0.0356
Loa Loa (eye worm) hypothetical protein 0.0058 0.011 0.05
Loa Loa (eye worm) hypothetical protein 0.0066 0.0178 0.0807
Loa Loa (eye worm) hypothetical protein 0.006 0.0132 0.06
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.011 0.0278
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0097 0.0442 0.0442
Trichomonas vaginalis conserved hypothetical protein 0.0511 0.3957 1
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0222 0.15 0.3791
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0061 0.0141 0.0356
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.011 0.05
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0305 0.2204 1
Brugia malayi mbt repeat family protein 0.0058 0.011 0.0957
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0132 0.1149
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0178 0.1544
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0511 0.3957 1
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0083 0.0325 0.0822
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0132 0.1149
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0511 0.3957 0.3957
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.011 0.0278
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0222 0.15 0.3791
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.1546 0.3907
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0061 0.0141 0.0356
Schistosoma mansoni hypothetical protein 0.035 0.259 0.6546
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0061 0.0141 0.0356
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0061 0.0141 0.1224
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0132 0.06
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0172 0.1081 0.1081
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0222 0.15 0.3791
Toxoplasma gondii DNA polymerase 0.0061 0.0141 0.1088
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0061 0.0141 0.0147
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0061 0.0141 0.0356
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0511 0.3957 0.3957
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0061 0.0141 0.0147
Brugia malayi Muscleblind-like protein 0.018 0.1151 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0579 0.4533 0.4533
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0097 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.018 0.1151 0.5223
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0511 0.3957 0.3957
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0061 0.0141 0.0141
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.011 0.0278
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0061 0.0141 0.0356
Trichomonas vaginalis DNA polymerase II, putative 0.0097 0.0442 0.1117
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0061 0.0141 0.0141
Brugia malayi DNA polymerase delta catalytic subunit 0.0061 0.0141 0.1224
Trypanosoma brucei mitochondrial DNA polymerase beta 0.1224 1 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.1151 0.2909
Schistosoma mansoni hypothetical protein 0.0511 0.3957 1
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0097 0.0442 0.0442
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0097 0.0442 0.1117
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.0063 0.0154 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0178 0.0449

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0596 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 16.5113 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (binding) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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