Detailed information for compound 1323020

Basic information

Technical information
  • TDR Targets ID: 1323020
  • Name: N-[4-(furan-2-carbonylamino)-2,5-dimethoxyphe nyl]-N'-(2-methylphenyl)butanediamide
  • MW: 451.472 | Formula: C24H25N3O6
  • H donors: 3 H acceptors: 3 LogP: 2.38 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)c2ccco2)c(cc1NC(=O)CCC(=O)Nc1ccccc1C)OC
  • InChi: 1S/C24H25N3O6/c1-15-7-4-5-8-16(15)25-22(28)10-11-23(29)26-17-13-21(32-3)18(14-20(17)31-2)27-24(30)19-9-6-12-33-19/h4-9,12-14H,10-11H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
  • InChiKey: BFLLLYXFKCPRNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-(furan-2-carbonylamino)-2,5-dimethoxy-phenyl]-N'-(2-methylphenyl)butanediamide
  • N-[4-[(2-furyl-oxomethyl)amino]-2,5-dimethoxyphenyl]-N'-(2-methylphenyl)butanediamide
  • N-[4-(furan-2-carbonylamino)-2,5-dimethoxy-phenyl]-N'-(2-methylphenyl)succinamide
  • N-[4-(furan-2-ylcarbonylamino)-2,5-dimethoxy-phenyl]-N'-(2-methylphenyl)butanediamide
  • Oprea1_014679
  • ZINC00881766
  • ASN 03436321
  • MLS000072495
  • N-{4-[(Furan-2-carbonyl)-amino]-2,5-dimethoxy-phenyl}-N'-o-tolyl-succinamide
  • SMR000002348
  • MLS000882336

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0984 0.1608 0.5879
Loa Loa (eye worm) hypothetical protein 0.0303 0.0462 0.2874
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0108 0.0403
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0014 0.0062
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.163 0.2697 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0468 0.0739 0.4408
Brugia malayi jmjC domain containing protein 0.0034 0.001 0.0014
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0226 0.0332 0.1232
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0061 0.0055 0.0241
Echinococcus multilocularis protein kinase shaggy 0.0984 0.1608 0.5974
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0038 0.0052
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0061 0.0055 0.0255
Entamoeba histolytica hypothetical protein 0.0372 0.0579 0.3542
Loa Loa (eye worm) phosphatidylinositol 3 0.0143 0.0192 0.1196
Echinococcus multilocularis Zinc finger, PHD finger 0.0061 0.0055 0.0204
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0061 0.0055 0.0241
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0321 0.0493 0.2821
Entamoeba histolytica protein kinase domain containing protein 0.0984 0.1608 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0156 0.0216 0.0609
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0454 0.0716 0.4404
Loa Loa (eye worm) hypothetical protein 0.0035 0.0011 0.0068
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.001 0.0044
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0061 0.0055 0.0203
Loa Loa (eye worm) hypothetical protein 0.0148 0.0201 0.1252
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0468 0.0739 0.2591
Entamoeba histolytica protein kinase, putative 0.0984 0.1608 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0156 0.0216 0.0609
Loa Loa (eye worm) hypothetical protein 0.0165 0.023 0.1428
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0468 0.0739 0.2747
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0468 0.0739 0.1019
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0038 0.0052
Trypanosoma brucei protein kinase, putative 0.0984 0.1608 0.5879
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0019 0.0082
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1627 0.2692 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0014 0.0062
Echinococcus granulosus protein kinase shaggy 0.0984 0.1608 0.706
Toxoplasma gondii RNA-directed DNA polymerase 0.163 0.2697 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.163 0.2697 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0034 0.0212
Leishmania major telomerase reverse transcriptase, putative 0.163 0.2697 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.163 0.2697 1
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0061 0.0055 0.0255
Brugia malayi Telomerase reverse transcriptase 0.4338 0.7256 1
Brugia malayi jmjC domain containing protein 0.0093 0.0108 0.0149
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0156 0.0216 0.1035
Plasmodium falciparum telomerase reverse transcriptase 0.163 0.2697 1
Trypanosoma brucei telomerase reverse transcriptase 0.163 0.2697 1
Entamoeba histolytica protein kinase domain containing protein 0.0984 0.1608 1
Giardia lamblia Kinase, CMGC GSK 0.0984 0.1608 0.5963
Brugia malayi intracellular kinase 0.0984 0.1608 0.2216
Giardia lamblia Kinase, CMGC GSK 0.0984 0.1608 0.5963
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0156 0.0216 0.0947
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0468 0.0739 0.4408
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0051 0.0316
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0156 0.0216 0.0297
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.001 0.0062
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0207 0.0301 0.1802
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0372 0.0579 0.3542
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0061 0.0055 0.0341
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0061 0.0055 0.0203
Brugia malayi hypothetical protein 0.0037 0.0014 0.002
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0156 0.0216 0.1035
Plasmodium vivax glycogen synthase kinase 3, putative 0.0984 0.1608 0.5963
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0061 0.0055 0.0241
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0468 0.0739 0.3247
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0984 0.1608 1
Trichomonas vaginalis CMGC family protein kinase 0.0984 0.1608 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0303 0.0462 0.0637
Brugia malayi hypothetical protein 0.0148 0.0201 0.0278
Giardia lamblia Telomerase catalytic subunit 0.163 0.2697 1
Schistosoma mansoni hypothetical protein 0.0037 0.0014 0.0062
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0156 0.0216 0.1264
Plasmodium falciparum glycogen synthase kinase 3 0.0984 0.1608 0.5963
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0156 0.0216 0.1035
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0984 0.1608 0.706
Trichomonas vaginalis CMGC family protein kinase 0.0984 0.1608 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0061 0.0055 0.0076
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.001 0.0044
Onchocerca volvulus 0.0984 0.1608 0.1608
Echinococcus granulosus microtubule associated protein 2 0.1381 0.2278 1
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0061 0.0055 0.0204
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.001 0.0044
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0984 0.1608 0.5963
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0321 0.0493 0.2821
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0303 0.0462 0.2029
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0468 0.0739 0.3247
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0468 0.0739 0.4408
Schistosoma mansoni microtubule-associated protein tau 0.1381 0.2278 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0303 0.0462 0.1717
Schistosoma mansoni hypothetical protein 0.0035 0.0011 0.0048
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0468 0.0739 0.455
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0143 0.0192 0.052
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0076 0.0335
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.001 0.0037
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0061 0.0055 0.0203
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0014 0.0053
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0109 0.0136 0.0506
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0011 0.0015
Onchocerca volvulus Huntingtin homolog 0.0148 0.0201 0.0201
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0156 0.0216 0.1264
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0038 0.0237
Onchocerca volvulus Huntingtin homolog 0.0148 0.0201 0.0201
Loa Loa (eye worm) hypothetical protein 0.0051 0.0038 0.0237
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0468 0.0739 0.2591
Echinococcus multilocularis microtubule associated protein 2 0.1381 0.2278 0.8461
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0061 0.0055 0.0203
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0108 0.0476
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0019 0.0069
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0984 0.1608 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0984 0.1608 0.706
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0061 0.0055 0.0241
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0984 0.1608 0.5879
Loa Loa (eye worm) phosphatidylinositol 3 0.0372 0.0579 0.3599
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0984 0.1608 0.5974
Loa Loa (eye worm) hypothetical protein 0.0148 0.0201 0.1252

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 11.6891 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) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 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
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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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