Detailed information for compound 1336339

Basic information

Technical information
  • TDR Targets ID: 1336339
  • Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan -2-carbonyl)piperazin-1-yl]ethanone
  • MW: 387.476 | Formula: C18H17N3O3S2
  • H donors: 0 H acceptors: 3 LogP: 3.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CSc1nc2c(s1)cccc2
  • InChi: 1S/C18H17N3O3S2/c22-16(12-25-18-19-13-4-1-2-6-15(13)26-18)20-7-9-21(10-8-20)17(23)14-5-3-11-24-14/h1-6,11H,7-10,12H2
  • InChiKey: JHOKDKRJLBZKMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1,3-benzothiazol-2-ylthio)-1-[4-(2-furyl-oxomethyl)-1-piperazinyl]ethanone
  • 2-(1,3-benzothiazol-2-ylthio)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
  • 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-furan-2-ylcarbonylpiperazin-1-yl)ethanone
  • T0508-1489
  • Oprea1_358660
  • MLS000054282
  • SMR000066233
  • ZINC03229973

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7509 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0851 0.0783
Echinococcus multilocularis zinc finger protein 0.0024 0.0333 0.0067
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.6925 0.919
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.4357 0.4709
Brugia malayi Bromodomain containing protein 0.0046 0.3599 0.3411
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0285 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0285 0.5
Trypanosoma brucei unspecified product 0.0023 0.0285 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.4016
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.6925 0.6834
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.6925 0.8655
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9754
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0285 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0285 0.5
Schistosoma mansoni zinc finger protein 0.0024 0.0333 0.0063
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9418
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7509 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.4024 0.4348
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0285 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.6251 0.6755
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7509 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.4016
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.6925 0.919
Schistosoma mansoni bromodomain containing protein 0.0076 0.7956 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0285 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9754
Giardia lamblia DINP protein human, muc B family 0.0023 0.0285 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0285 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0285 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.6925 0.919
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.6925 0.919
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0851 0.0783
Loa Loa (eye worm) hypothetical protein 0.0023 0.0285 0.0308
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0851 0.0738
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.6925 0.919
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0285 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0285 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0518 0.0559
Loa Loa (eye worm) hypothetical protein 0.0085 0.9254 1
Echinococcus granulosus zinc finger protein 0.0024 0.0333 0.0067
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0285 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.6925 0.919
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0285 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.3611 0.3902
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0518 0.0303
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9418
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7509 1
Brugia malayi PHD-finger family protein 0.003 0.1264 0.1008
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7509 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0285 0.0308
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 4.1475 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] 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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