Detailed information for compound 1383413

Basic information

Technical information
  • TDR Targets ID: 1383413
  • Name: but-2-enedioic acid; N-[4-methoxy-3-(2-methyl propoxy)phenyl]-1-(3-phenylpropyl)piperidine- 3-carboxamide
  • MW: 540.648 | Formula: C30H40N2O7
  • H donors: 3 H acceptors: 5 LogP: 2.46 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)/C=C/C(=O)O.COc1ccc(cc1OCC(C)C)NC(=O)C1CCCN(C1)CCCc1ccccc1
  • InChi: 1S/C26H36N2O3.C4H4O4/c1-20(2)19-31-25-17-23(13-14-24(25)30-3)27-26(29)22-12-8-16-28(18-22)15-7-11-21-9-5-4-6-10-21;5-3(6)1-2-4(7)8/h4-6,9-10,13-14,17,20,22H,7-8,11-12,15-16,18-19H2,1-3H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
  • InChiKey: CMRVXVRWWOHGPX-WLHGVMLRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • but-2-enedioic acid; N-(3-isobutoxy-4-methoxy-phenyl)-1-(3-phenylpropyl)piperidine-3-carboxamide
  • but-2-enedioic acid; N-(3-isobutoxy-4-methoxyphenyl)-1-(3-phenylpropyl)-3-piperidinecarboxamide
  • but-2-enedioic acid; N-(3-isobutoxy-4-methoxy-phenyl)-1-(3-phenylpropyl)nipecotamide
  • MLS001209689
  • SMR000516626
  • BIM-0035803.P001
  • 1-(3-Phenyl-propyl)-piperidine-3-carboxylic acid (3-isobutoxy-4-methoxy-phenyl)-amide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Toxoplasma gondii isocitrate dehydrogenase 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 yoelii isocitrate dehydrogenase, NADP-dependent, putative 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase 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
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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
Brugia malayi isocitrate dehydrogenase 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative 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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Trypanosoma congolense isocitrate dehydrogenase, putative 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
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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 congolense isocitrate dehydrogenase, 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Trypanosoma brucei isocitrate dehydrogenase, putative 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
Echinococcus multilocularis isocitrate dehydrogenase 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
Echinococcus granulosus NADP dependent 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0047 1 1
Brugia malayi cathepsin L-like precursor 0.0031 0.4432 0.4432
Schistosoma mansoni cathepsin F (C01 family) 0.0031 0.4432 0.4432
Onchocerca volvulus Cathepsin L homolog 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1
Echinococcus granulosus cysteine protease 0.0024 0.1834 0.1834
Leishmania major cathepsin L-like protease 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Brugia malayi Cathepsin L-like precursor 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Loa Loa (eye worm) cysteine protease 0.0047 1 1
Leishmania major cysteine peptidase A (CPA) 0.0047 1 1
Leishmania major cathepsin L-like protease 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Echinococcus granulosus cathepsin l1 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Leishmania major cathepsin L-like protease 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1
Leishmania major cathepsin L-like protease 0.0047 1 1
Leishmania major cathepsin L-like protease 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Brugia malayi Cathepsin L-like precursor 0.0047 1 1
Onchocerca volvulus 0.0047 1 1
Leishmania major cathepsin L-like protease 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.1834 0.1834
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Onchocerca volvulus 0.0047 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0047 1 1
Echinococcus granulosus cathepsin L cysteine protease 0.0024 0.1834 0.1834
Plasmodium vivax vivapain-2 0.0047 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0024 0.1834 0.1834
Echinococcus granulosus cathepsin L 0.0024 0.1834 0.1834
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0047 1 1
Onchocerca volvulus 0.0047 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0047 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0047 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0047 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.4432 0.4432
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0024 0.1834 0.1834
Echinococcus multilocularis cysteine protease 0.0047 1 1
Toxoplasma gondii cathepsin CPL 0.0047 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1
Brugia malayi Cathepsin L-like precursor 0.0047 1 1
Plasmodium vivax vivapain-1 0.0024 0.1834 0.1834
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.1834 0.1834
Brugia malayi Cathepsin L-like precursor 0.0031 0.4432 0.4432
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.4432 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Plasmodium vivax vivapain-2 0.0047 1 1
Loa Loa (eye worm) fibroinase 0.0047 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0024 0.1834 0.1834
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Loa Loa (eye worm) ctsf protein 0.0047 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0024 0.1834 0.1834
Brugia malayi Cathepsin L-like precursor 0.0031 0.4432 0.4432
Trypanosoma cruzi cysteine peptidase, putative 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0047 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0047 1 1
Onchocerca volvulus Cathepsin L homolog 0.0047 1 1
Plasmodium vivax unspecified product 0.0024 0.1834 0.1834
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0047 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0024 0.1834 0.1834
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Onchocerca volvulus 0.0047 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0024 0.1834 0.1834
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.4432 0.4432
Echinococcus granulosus cathepsin L cysteine proteinase 0.0047 1 1
Echinococcus multilocularis cathepsin L 0.0024 0.1834 0.1834
Trypanosoma cruzi cysteine protease, putative 0.0024 0.1834 0.1834
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.4432 0.3182
Schistosoma mansoni cathepsin F (C01 family) 0.0047 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.4432 0.4432
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0024 0.1834 0.1834
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Onchocerca volvulus 0.0047 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0047 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0024 0.1834 0.1834
Leishmania major cathepsin L-like protease 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1
Brugia malayi Cathepsin L-like precursor 0.0047 1 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0024 0.1834 0.1834
Loa Loa (eye worm) hypothetical protein 0.0047 1 1
Entamoeba histolytica cysteine protease, putative 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Onchocerca volvulus Cathepsin F homolog 0.0047 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0047 1 1
Brugia malayi Cathepsin L-like precursor 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0031 0.4432 0.3182
Entamoeba histolytica cysteine proteinase, putative 0.0047 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0047 1 1
Echinococcus granulosus cathepsin l1 0.0031 0.4432 0.4432
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0031 0.4432 0.4432
Brugia malayi Cathepsin L-like cysteine proteinase 0.0031 0.4432 0.4432
Leishmania major cathepsin L-like protease 0.0047 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 1 1
Plasmodium vivax vivapain-3 0.0024 0.1834 0.1834
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0047 1 1
Echinococcus multilocularis cysteine protease 0.0047 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0047 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0024 0.1834 0.1834
Onchocerca volvulus 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0047 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8275 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) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 16.3601 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) 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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