Detailed information for compound 1303318

Basic information

Technical information
  • TDR Targets ID: 1303318
  • Name: N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamin o)-1-(3-methoxyphenyl)-2-oxoethyl]thiophene-2 -carboxamide
  • MW: 492.587 | Formula: C27H28N2O5S
  • H donors: 1 H acceptors: 2 LogP: 5.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(N(C(=O)c1cccs1)c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
  • InChi: 1S/C27H28N2O5S/c1-32-21-10-5-7-18(15-21)25(26(30)28-19-8-3-2-4-9-19)29(27(31)24-11-6-14-35-24)20-12-13-22-23(16-20)34-17-33-22/h5-7,10-16,19,25H,2-4,8-9,17H2,1H3,(H,28,30)
  • InChiKey: PZFZUIIRPRVKNF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]thiophene-2-carboxamide
  • N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-2-thiophenecarboxamide
  • N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-keto-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
  • Oprea1_752378
  • Oprea1_540977
  • MLS000553331
  • SMR000173062
  • Thiophene-2-carboxylic acid benzo[1,3]dioxol-5-yl-[cyclohexylcarbamoyl-(3-methoxy-phenyl)-methyl]-amide
  • ASN 05375742

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0666 0.6114
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0106 0.0485
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0087 0.0087
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0666 0.6114
Brugia malayi Thioredoxin reductase 0.0049 0.1033 0.4721
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Schistosoma mansoni hypothetical protein 0.0144 0.4234 0.4234
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0106 0.0106
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0666 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0106 0.0485
Brugia malayi Importin beta-1 subunit 0.0029 0.035 0.16
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.033 0.2571
Echinococcus multilocularis geminin 0.0205 0.6305 0.6305
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0106 0.0106
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0666 0.5
Brugia malayi ecdysteroid receptor 0.0022 0.0106 0.0485
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0087 0.0087
Echinococcus multilocularis snurportin 1 0.0313 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0106 0.0106
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0113 0.3187 0.8614
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0106 0.0106
Plasmodium falciparum thioredoxin reductase 0.0049 0.1033 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.033 0.033
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0106 0.0106
Echinococcus multilocularis thyroid hormone receptor alpha 0.0166 0.4988 0.4988
Loa Loa (eye worm) hypothetical protein 0.0029 0.035 0.035
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0106 0.0106
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0106 0.0106
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.3614 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0106 0.0485
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0162 0.1291
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.3187 0.8614
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.3187 0.8614
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0106 0.0485
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0106 0.0106
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.033 0.2571
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.033 0.2571
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0106 0.0106
Loa Loa (eye worm) inositol-1 0.0039 0.0666 0.0666
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0162 0.1291
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.1033 1
Schistosoma mansoni hypothetical protein 0.0041 0.0751 0.0751
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.3614 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0106 0.0106
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0144 0.4234 0.4234
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.3187 0.8614
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0106 0.0485
Mycobacterium tuberculosis Probable reductase 0.0113 0.3187 0.8614
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0313 1 1
Brugia malayi RNA, U transporter 1 0.0083 0.2189 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0106 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0106 0.0485
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0666 0.6114
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0106 0.0485
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0666 1
Schistosoma mansoni ran 0.0022 0.0087 0.0087
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0106 0.0485
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.035 0.2782
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.033 0.2571
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0106 0.0106
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.1033 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0666 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.3187 0.8614
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Schistosoma mansoni thyroid hormone receptor 0.0166 0.4988 0.4988
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Schistosoma mansoni inositol monophosphatase 0.0039 0.0666 0.0666
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Plasmodium vivax importin-beta 2, putative 0.0029 0.035 0.2782
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0106 0.0485
Toxoplasma gondii thioredoxin reductase 0.0049 0.1033 1
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0106 0.0106
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.033 0.2571
Loa Loa (eye worm) hypothetical protein 0.006 0.1398 0.1398
Schistosoma mansoni hypothetical protein 0.0205 0.6305 0.6305
Leishmania major trypanothione reductase 0.0049 0.1033 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.1033 0.1033
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.3614 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0666 0.0666
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0106 0.0106
Leishmania major importin beta-1 subunit, putative 0.0024 0.0162 0.0789
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0106 0.0485
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0751 0.3431
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0106 0.0106
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0106 0.0106
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0106 0.0106
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.1033 0.1033
Schistosoma mansoni hypothetical protein 0.0205 0.6305 0.6305
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0666 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0106 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0106 0.0485
Onchocerca volvulus 0.0022 0.0106 0.5
Plasmodium falciparum glutathione reductase 0.0049 0.1033 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1398 0.6387
Schistosoma mansoni coup transcription factor 0.0022 0.0106 0.0106
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0087 0.0397
Plasmodium vivax glutathione reductase, putative 0.0049 0.1033 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.033 0.2571
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.033 0.2571
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.3614 1
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.035 0.2782
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0106 0.0106
Schistosoma mansoni inositol monophosphatase 0.0039 0.0666 0.0666
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0106 0.0106
Plasmodium falciparum importin beta, putative 0.0029 0.035 0.2782
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0106 0.0485
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0666 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0106 0.0485
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0666 0.6114
Echinococcus granulosus importin subunit beta 1 0.0029 0.035 0.035
Onchocerca volvulus Protein ultraspiracle homolog 0.0022 0.0106 0.5
Brugia malayi hypothetical protein 0.0029 0.033 0.1508
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.1033 0.1033
Brugia malayi steroid hormone receptor 0.0022 0.0106 0.0485
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0666 0.6114
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0106 0.0106
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0106 0.0106
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0666 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0022 0.0106 0.5
Trypanosoma brucei trypanothione reductase 0.0049 0.1033 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0106 0.0106
Brugia malayi nuclear hormone receptor 0.0022 0.0106 0.0485
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0106 0.0106
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.3187 0.8614
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0106 0.0106
Schistosoma mansoni thyroid hormone receptor 0.0166 0.4988 0.4988
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0106 0.0106
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.0041 0.0751 0.0751
Leishmania major hypothetical protein, conserved 0.0029 0.033 0.2571
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0106 0.0106
Schistosoma mansoni importin beta-1 0.0029 0.035 0.035
Echinococcus granulosus geminin 0.0205 0.6305 0.6305
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1398 0.1398
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0106 0.0106
Brugia malayi nuclear receptor NHR-88 0.0022 0.0106 0.0485
Echinococcus multilocularis importin subunit beta 1 0.0029 0.035 0.035
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0106 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0106 0.0485
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0162 0.0789
Loa Loa (eye worm) glutathione reductase 0.0049 0.1033 0.1033
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0087 0.5
Schistosoma mansoni ran 0.0022 0.0087 0.0087
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0087 0.0087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0106 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0106 0.0485
Brugia malayi Inositol-1 0.0039 0.0666 0.3041
Entamoeba histolytica hypothetical protein 0.0024 0.0162 0.1291
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0106 0.0485
Brugia malayi glutathione reductase 0.0049 0.1033 0.4721
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0106 0.0106
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0162 0.1291
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0106 0.0106
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0022 0.0106 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0106 0.0106
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0144 0.4234 0.4234
Schistosoma mansoni hypothetical protein 0.0313 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.035 0.2782
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1398 0.6387
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.1033 0.1638

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 52.1194 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 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

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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