Detailed information for compound 1495081

Basic information

Technical information
  • TDR Targets ID: 1495081
  • Name: 1,3-benzothiazol-6-yl-[4-[3-(trifluoromethyl) phenyl]piperazin-1-yl]methanone
  • MW: 391.41 | Formula: C19H16F3N3OS
  • H donors: 0 H acceptors: 2 LogP: 4.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)scn2)N1CCN(CC1)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C19H16F3N3OS/c20-19(21,22)14-2-1-3-15(11-14)24-6-8-25(9-7-24)18(26)13-4-5-16-17(10-13)27-12-23-16/h1-5,10-12H,6-9H2
  • InChiKey: BDAKLEUOOLFNIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1,3-benzothiazol-6-yl-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methanone
  • ZINC05094328
  • T5519585

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
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
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0209 0.1122 0.1114
Schistosoma mansoni amine oxidase 0.0209 0.1122 0.1114
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0164 0.1122
Brugia malayi hypothetical protein 0.0182 0.0951 0.6802
Loa Loa (eye worm) hypothetical protein 0.0209 0.1122 0.803
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0209 0.1122 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1379 0.8655 1
Plasmodium vivax hypothetical protein, conserved 0.0209 0.1122 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.0951 0.6802
Mycobacterium ulcerans protoporphyrinogen oxidase 0.1588 1 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0209 0.1122 0.1114
Toxoplasma gondii histone lysine-specific demethylase 0.0209 0.1122 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0041 0.0237
Schistosoma mansoni amine oxidase 0.0209 0.1122 0.1114
Echinococcus multilocularis geminin 0.0205 0.1094 0.1086
Echinococcus multilocularis 0.0209 0.1122 0.1114
Onchocerca volvulus 0.0182 0.0951 0.5857
Leishmania major UDP-galactopyranose mutase 0.0209 0.1122 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.1122 0.803
Plasmodium falciparum protoporphyrinogen oxidase 0.0209 0.1122 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.1588 1 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0209 0.1122 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1618 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.1588 1 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.1588 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.1379 0.8655 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.1122 0.803
Trypanosoma cruzi UDP-galactopyranose mutase 0.0209 0.1122 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1094 0.1086
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0164 0.1122
Echinococcus granulosus lysine specific histone demethylase 1A 0.0209 0.1122 0.1296
Brugia malayi Pre-SET motif family protein 0.0251 0.1395 1
Onchocerca volvulus 0.0209 0.1122 0.6915
Plasmodium vivax hypothetical protein, conserved 0.0209 0.1122 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0209 0.1122 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0041 0.0033
Loa Loa (eye worm) hypothetical protein 0.0209 0.1122 0.803
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0041 0.0237
Brugia malayi hypothetical protein 0.0209 0.1122 0.803
Brugia malayi amine oxidase, flavin-containing family protein 0.0209 0.1122 0.803
Onchocerca volvulus 0.0286 0.1618 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0009 0.001
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0164 0.1122
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0209 0.1122 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0209 0.1122 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0209 0.1122 0.1296
Brugia malayi SWIRM domain containing protein 0.0209 0.1122 0.803
Loa Loa (eye worm) hypothetical protein 0.006 0.0164 0.1122
Loa Loa (eye worm) hypothetical protein 0.0209 0.1122 0.803
Echinococcus granulosus geminin 0.0205 0.1094 0.1264
Loa Loa (eye worm) hypothetical protein 0.0209 0.1122 0.803
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1395 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0209 0.1122 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1094 0.1086

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 38.4 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544] ChEMBL. No reference
Potency (functional) 1.3115 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) 3.5481 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 8.1995 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) 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) 12.9953 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) 17.7828 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) 18.3564 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) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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