Detailed information for compound 1288002

Basic information

Technical information
  • TDR Targets ID: 1288002
  • Name: 4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphen yl)piperidine-1-carbothioamide
  • MW: 381.557 | Formula: C21H23N3S2
  • H donors: 1 H acceptors: 1 LogP: 5.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)cc(c1)NC(=S)N1CCC(CC1)c1nc2c(s1)cccc2
  • InChi: 1S/C21H23N3S2/c1-14-11-15(2)13-17(12-14)22-21(25)24-9-7-16(8-10-24)20-23-18-5-3-4-6-19(18)26-20/h3-6,11-13,16H,7-10H2,1-2H3,(H,22,25)
  • InChiKey: MDAVNKFIWMUGEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-1-piperidinecarbothioamide
  • ZINC01327204
  • MLS000555266
  • SMR000173494
  • ASN 06580307
  • 4-Benzothiazol-2-yl-piperidine-1-carbothioic acid (3,5-dimethyl-phenyl)-amide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
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 MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0252 0.556 0.6575
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0118 0.2031 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0252 0.556 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.008 0.1029 0.1119
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.008 0.1029 0.1217
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0362 0.8457 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1029 0.1029
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.008 0.1029 0.1217
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0458 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0362 0.8457 0.8457
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.008 0.1029 0.0964
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0059 0.0458 0.0389
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.008 0.1029 0.1119
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0252 0.556 0.5
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0488 0.0058
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0362 0.8457 0.8446
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2715 0.2715
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2715 0.2715
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0252 0.556 1
Toxoplasma gondii hypothetical protein 0.006 0.0488 0.0031
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Loa Loa (eye worm) hypothetical protein 0.0059 0.0458 0.0458
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0488 0.0058
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0059 0.0458 0.0389
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0059 0.0458 0.0458
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0059 0.0458 0.0458
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0118 0.2031 0.3082
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0059 0.0458 0.0458
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0252 0.556 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0059 0.0458 0.0458
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0502 0.0594
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0059 0.0458 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0252 0.556 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.3267 0.3267
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0059 0.0458 0.0458
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0059 0.0458 0.0389
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0118 0.2031 0.1973
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0059 0.0458 0.0542
Brugia malayi MH2 domain containing protein 0.0144 0.2715 0.3211
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0252 0.556 0.556
Echinococcus multilocularis geminin 0.0165 0.3267 0.3218
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0458 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0059 0.0458 0.5
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0059 0.0458 0.0389
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0118 0.2031 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0097 0.1459 0.1962
Schistosoma mansoni tumor necrosis factor receptor related 0.0044 0.0072 0.0072
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0059 0.0458 0.0542
Loa Loa (eye worm) hypothetical protein 0.0059 0.0458 0.0458
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0059 0.0458 0.0389
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0252 0.556 0.5347
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0488 0.0058
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.2669 0.2617
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0059 0.0458 0.0458
Loa Loa (eye worm) hypothetical protein 0.006 0.0502 0.0502
Plasmodium falciparum phosphodiesterase delta, putative 0.0059 0.0458 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0458 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0502 0.0502
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0252 0.556 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0252 0.556 1
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0059 0.0458 0.0458
Plasmodium vivax phosphodiesterase gamma, putative 0.0059 0.0458 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.008 0.1029 0.1119
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.2669 0.2617
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0118 0.2031 0.3082
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0097 0.1459 0.6368
Schistosoma mansoni lipoxygenase 0.0142 0.2669 0.2669
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.008 0.1029 0.1029
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0362 0.8457 0.8446
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0118 0.2031 0.1973
Echinococcus granulosus geminin 0.0165 0.3267 0.3218
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0059 0.0458 0.0458
Onchocerca volvulus 0.0252 0.556 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0118 0.2031 1
Schistosoma mansoni lipoxygenase 0.01 0.154 0.154
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0252 0.556 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0252 0.556 0.5
Loa Loa (eye worm) PDE1B protein 0.0059 0.0458 0.0458
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0059 0.0458 0.0542
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0502 0.0594
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0458 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0059 0.0458 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Trichomonas vaginalis conserved hypothetical protein 0.0118 0.2031 0.3082
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0059 0.0458 0.0389
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0118 0.2031 0.2031
Plasmodium falciparum phosphodiesterase gamma, putative 0.0059 0.0458 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0118 0.2031 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.008 0.1029 0.0964
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0252 0.556 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0097 0.1459 0.1962
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0059 0.0458 0.0389
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0059 0.0458 0.0389
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0118 0.2031 0.3082
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0059 0.0458 0.0458
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0118 0.2031 1
Schistosoma mansoni hypothetical protein 0.0165 0.3267 0.3267
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0059 0.0458 0.0542
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0118 0.2031 0.3082

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 19.9526 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) 22.3872 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) = 44.6684 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) 84.9214 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

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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