Detailed information for compound 1242549

Basic information

Technical information
  • TDR Targets ID: 1242549
  • Name: N-(3-dimethylaminopropyl)-4-(4-phenyl-1,3-thi azol-2-yl)piperazine-1-carbothioamide
  • MW: 389.581 | Formula: C19H27N5S2
  • H donors: 0 H acceptors: 1 LogP: 3.43 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCN=C(N1CCN(CC1)c1scc(n1)c1ccccc1)S)C
  • InChi: 1S/C19H27N5S2/c1-22(2)10-6-9-20-18(25)23-11-13-24(14-12-23)19-21-17(15-26-19)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,20,25)
  • InChiKey: CBBLVOCYASNUSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-dimethylaminopropyl)-4-(4-phenylthiazol-2-yl)piperazine-1-carbothioamide
  • N-(3-dimethylaminopropyl)-4-(4-phenyl-2-thiazolyl)-1-piperazinecarbothioamide
  • ASN 06588417

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei isocitrate dehydrogenase, 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
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 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 hypothetical protein 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
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 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
Loa Loa (eye worm) isocitrate dehydrogenase 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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 multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
Echinococcus multilocularis NADP dependent 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase 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
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Trypanosoma congolense 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
Brugia malayi isocitrate dehydrogenase 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 major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
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
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0055 0.8663 0.8663
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0055 0.8663 0.8663
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Onchocerca volvulus 0.0055 0.8663 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0055 0.8663 0.8663
Onchocerca volvulus Peroxidase homolog 0.0055 0.8663 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Schistosoma mansoni peroxidasin 0.0055 0.8663 1
Brugia malayi hypothetical protein 0.0055 0.8663 0.8663
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.0055 0.8663 0.5
Onchocerca volvulus 0.0055 0.8663 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.5368 0.6197
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Brugia malayi Animal haem peroxidase family protein 0.0055 0.8663 0.8663
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Onchocerca volvulus Dual oxidase homolog 0.0055 0.8663 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0055 0.8663 0.5
Echinococcus granulosus peroxidasin 0.0055 0.8663 1
Onchocerca volvulus Peroxidase homolog 0.0055 0.8663 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.5368 0.5368
Schistosoma mansoni peroxidasin 0.0055 0.8663 1
Loa Loa (eye worm) animal heme peroxidase 0.0055 0.8663 0.8663
Onchocerca volvulus Peroxidasin homolog 0.0055 0.8663 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Brugia malayi Animal haem peroxidase family protein 0.0055 0.8663 0.8663
Brugia malayi Animal haem peroxidase family protein 0.0055 0.8663 0.8663
Brugia malayi Blistered cuticle protein 3 0.0055 0.8663 0.8663
Echinococcus multilocularis peroxidasin 0.0055 0.8663 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Onchocerca volvulus 0.0055 0.8663 0.5
Brugia malayi Peroxidasin 0.0055 0.8663 0.8663
Loa Loa (eye worm) animal heme peroxidase 0.0055 0.8663 0.8663
Loa Loa (eye worm) blistered cuticle protein 3 0.0055 0.8663 0.8663
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5368 0.5368
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663
Loa Loa (eye worm) animal heme peroxidase 0.0055 0.8663 0.8663
Loa Loa (eye worm) hypothetical protein 0.0055 0.8663 0.8663

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 18.3564 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 29.0929 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) 35.4813 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 56.2341 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) 79.4328 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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