Detailed information for compound 1397413

Basic information

Technical information
  • TDR Targets ID: 1397413
  • Name: N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino] -1-furan-2-yl-3-oxoprop-1-en-2-yl]-4-bromoben zamide
  • MW: 479.326 | Formula: C23H19BrN4O3
  • H donors: 3 H acceptors: 3 LogP: 4.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)C(=O)N/C(=C\c1ccco1)/C(=O)NCCc1nc2c([nH]1)cccc2
  • InChi: 1S/C23H19BrN4O3/c24-16-9-7-15(8-10-16)22(29)28-20(14-17-4-3-13-31-17)23(30)25-12-11-21-26-18-5-1-2-6-19(18)27-21/h1-10,13-14H,11-12H2,(H,25,30)(H,26,27)(H,28,29)/b20-14-
  • InChiKey: QGXHRZSBNXTZCO-ZHZULCJRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-furan-2-yl-3-oxoprop-1-en-2-yl]-4-bromobenzamide
  • N-[1-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]-2-(2-furyl)vinyl]-4-bromo-benzamide
  • N-[(Z)-1-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]-2-(2-furyl)vinyl]-4-bromo-benzamide
  • N-[1-[[2-(1H-benzimidazol-2-yl)ethylamino]-oxomethyl]-2-(2-furyl)vinyl]-4-bromobenzamide
  • N-[(Z)-1-[[2-(1H-benzimidazol-2-yl)ethylamino]-oxomethyl]-2-(2-furyl)vinyl]-4-bromobenzamide
  • N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-furan-2-yl-3-oxo-prop-1-en-2-yl]-4-bromo-benzamide
  • N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-furan-2-yl-3-oxo-prop-1-en-2-yl]-4-bromo-benzamide
  • A3739/0158430
  • MLS000331680
  • N-{(Z)-1-[2-(1H-Benzoimidazol-2-yl)-ethylcarbamoyl]-2-furan-2-yl-vinyl}-4-bromo-benzamide
  • SMR000220758

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0499 0.1682
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0243 0.2966 0.2966
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.017 0.1989 0.1936
Schistosoma mansoni hypothetical protein 0.0041 0.0244 0.0179
Loa Loa (eye worm) transcriptional regulator 0.017 0.1989 0.1986
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0169 0.0569
Mycobacterium ulcerans lipase LipD 0.0036 0.0169 0.0569
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.017 0.1989 0.1989
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0243 0.2966 1
Giardia lamblia Transcriptional regulator, Sir2 family 0.0243 0.2966 0.122
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0086 0.0021
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0243 0.2966 0.2846
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0501 0.0497
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.017 0.1989 0.1852
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0499 0.1682
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.0799 0.0738
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0086 0.0021
Brugia malayi beta-lactamase family protein 0.0036 0.0169 0.0164
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.017 0.1989 0.1936
Loa Loa (eye worm) hypothetical protein 0.0036 0.0169 0.0164
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0169 0.0169
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0169 0.0164
Schistosoma mansoni ankyrin 23/unc44 0.0028 0.0066 0.000000016823
Toxoplasma gondii ABC1 family protein 0.0036 0.0169 0.0569
Loa Loa (eye worm) hypothetical protein 0.0036 0.0169 0.0164
Brugia malayi beta-lactamase family protein 0.0036 0.0169 0.0164
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.0799 0.0738
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0169 0.0569
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0086 0.0291
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0028 0.0066 0.0062
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0169 0.0103
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.057 0.0507
Loa Loa (eye worm) hypothetical protein 0.0036 0.0169 0.0164
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0004 0.0004
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0243 0.2966 0.2846
Echinococcus granulosus TNFR CD27 30 40 95 cysteine rich region 0.0043 0.0265 0.02
Loa Loa (eye worm) hypothetical protein 0.0028 0.0066 0.0062
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0086 0.0021
Onchocerca volvulus 0.0082 0.0799 0.2788
Echinococcus multilocularis microtubule associated protein 2 0.0682 0.8911 0.8904
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0169 0.0569
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0499 0.0436
Mycobacterium tuberculosis Conserved protein 0.0036 0.0169 0.0569
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0394 0.5012 0.4926
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.017 0.1989 0.1936
Loa Loa (eye worm) beta-lactamase 0.0036 0.0169 0.0164
Leishmania major sir2-family protein-like protein 0.017 0.1989 0.1989
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0394 0.5012 0.4926
Brugia malayi Immunoglobulin I-set domain containing protein 0.0028 0.0066 0.0062
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0004 0.0004
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0043 0.0265 0.02
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.057 0.0408
Mycobacterium ulcerans beta-lactamase 0.0036 0.0169 0.0569
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0043 0.0265 0.02
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0169 0.0103
Mycobacterium tuberculosis Conserved protein 0.0036 0.0169 0.0569
Schistosoma mansoni chromatin regulatory protein sir2 0.0394 0.5012 0.4979
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0004 0.0015
Leishmania major hypothetical protein, conserved 0.0036 0.0169 0.0169
Onchocerca volvulus 0.0036 0.0169 0.0577
Mycobacterium ulcerans hypothetical protein 0.0023 0.0004 0.0015
Mycobacterium tuberculosis Conserved protein 0.0036 0.0169 0.0569
Toxoplasma gondii histone deacetylase SIR2 0.0243 0.2966 1
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0243 0.2966 0.2966
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.057 0.0507
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0072 0.0006
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0004 0.0065
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0169 0.0569
Toxoplasma gondii histone deacetylase SIR2-like 0.017 0.1989 0.6705
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0169 0.0569
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.0072 0.0665 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0004 0.0004
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0169 0.0569
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0028 0.0066 0.000000016823
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0198 0.0133
Brugia malayi NAD-dependent deacetylase SIRT1 0.0394 0.5012 0.501
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0243 0.2966 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0394 0.5012 0.4979
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.2469 0.2466
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0169 0.0569
Loa Loa (eye worm) transcriptional regulator 0.017 0.1989 0.1986
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.057 0.0408
Loa Loa (eye worm) hypothetical protein 0.0082 0.0799 0.0795
Echinococcus multilocularis Ankyrin 0.0028 0.0066 0.000000016823
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0004 0.0015
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0004 0.0015
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0394 0.5012 0.4926
Loa Loa (eye worm) hypothetical protein 0.0036 0.0169 0.0164
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0086 0.0021
Loa Loa (eye worm) hypothetical protein 0.0394 0.5012 0.501
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0004 0.0004
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.017 0.1989 0.1852
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0028 0.0066 0.000000016823
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.057 0.0566
Loa Loa (eye worm) hypothetical protein 0.003 0.0086 0.0082
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.057 0.0507
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0394 0.5012 0.4926
Mycobacterium leprae Probable lipase LipE 0.0036 0.0169 0.2538
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0243 0.2966 0.2846
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0499 0.0499
Mycobacterium ulcerans hypothetical protein 0.0036 0.0169 0.0569
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0499 0.1682
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.057 0.057
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.0799 0.0795
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0501 0.0497
Loa Loa (eye worm) sirtuin 4 0.017 0.1989 0.1986
Plasmodium vivax hypothetical protein, conserved 0.017 0.1989 0.6705
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0169 0.0103
Trichomonas vaginalis set domain proteins, putative 0.0234 0.2853 0.2731
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0043 0.0265 0.02
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0501 0.0497
Trypanosoma brucei SIR2-like protein 4, putative 0.017 0.1989 0.1989
Loa Loa (eye worm) hypothetical protein 0.0036 0.0169 0.0164
Onchocerca volvulus 0.0036 0.0169 0.0577
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.057 0.0566
Schistosoma mansoni tumor necrosis factor receptor related 0.0043 0.0265 0.02
Schistosoma mansoni chromatin regulatory protein sir2 0.0243 0.2966 0.292
Brugia malayi transcriptional regulator, Sir2 family protein 0.017 0.1989 0.1986
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0169 0.2538
Schistosoma mansoni chromatin regulatory protein sir2 0.017 0.1989 0.1936
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0004 0.0015
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0499 0.0436
Loa Loa (eye worm) hypothetical protein 0.0036 0.0169 0.0164
Loa Loa (eye worm) hypothetical protein 0.0041 0.0244 0.024
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0394 0.5012 0.4979
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0004 0.0015
Brugia malayi Pre-SET motif family protein 0.0206 0.2469 0.2466
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0004 0.0065
Loa Loa (eye worm) hypothetical protein 0.0028 0.0066 0.0062
Brugia malayi transcriptional regulator, Sir2 family protein 0.017 0.1989 0.1986
Brugia malayi beta-lactamase 0.0036 0.0169 0.0164
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0169 0.0164
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0004 0.0015
Plasmodium vivax NAD-dependent deacetylase, putative 0.0243 0.2966 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0499 0.0436
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0004 0.0015
Onchocerca volvulus 0.0036 0.0169 0.0577
Brugia malayi Protein kinase domain containing protein 0.0028 0.0066 0.0062
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.057 0.057
Onchocerca volvulus 0.0234 0.2853 1
Schistosoma mansoni microtubule-associated protein tau 0.0682 0.8911 0.8904
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0004 0.0004
Onchocerca volvulus 0.003 0.0086 0.0288
Plasmodium falciparum transcriptional regulatory protein sir2b 0.017 0.1989 0.6705
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0243 0.2966 0.2846
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0394 0.5012 0.3773
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0004 0.0015
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0198 0.0133
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0004 0.0004
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0169 0.0569
Entamoeba histolytica hypothetical protein, conserved 0.017 0.1989 0.1989
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0086 0.0021
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0169 0.0103
Schistosoma mansoni chromatin regulatory protein sir2 0.017 0.1989 0.1936
Brugia malayi Uncoordinated protein 44 0.0028 0.0066 0.0062
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0169 0.0569
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0499 0.1682
Plasmodium vivax SET domain protein, putative 0.003 0.0086 0.0291
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.0799 0.0738
Mycobacterium ulcerans NAD-dependent deacetylase 0.0243 0.2966 1
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0243 0.2966 0.2966
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0499 0.0436
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.006 0.0501 0.0497
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.2762 0.9311
Onchocerca volvulus Netrin receptor homolog 0.0028 0.0066 0.0216
Brugia malayi Death domain containing protein 0.0028 0.0066 0.0062
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0086 0.0021
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0169 0.0569
Echinococcus granulosus Ankyrin 0.0028 0.0066 0.000000016823
Mycobacterium ulcerans Sir2-like regulatory protein 0.017 0.1989 0.6705
Echinococcus granulosus microtubule associated protein 2 0.0682 0.8911 0.8904
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0004 0.0015
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0086 0.0021
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.017 0.1989 0.1936
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0499 0.1682
Brugia malayi Pre-SET motif family protein 0.003 0.0086 0.0082
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0243 0.2966 0.2846
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0244 0.024
Loa Loa (eye worm) hypothetical protein 0.0224 0.271 0.2707

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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