Detailed information for compound 1343718

Basic information

Technical information
  • TDR Targets ID: 1343718
  • Name: 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimet hylphenyl)carbamothioylamino]ethyl]propanamid e
  • MW: 410.789 | Formula: C16H22Cl3N3OS
  • H donors: 2 H acceptors: 1 LogP: 5.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C)N=C(NC(C(Cl)(Cl)Cl)NC(=O)C(C)(C)C)S
  • InChi: 1S/C16H22Cl3N3OS/c1-9-6-7-11(10(2)8-9)20-14(24)22-12(16(17,18)19)21-13(23)15(3,4)5/h6-8,12H,1-5H3,(H,21,23)(H2,20,22,24)
  • InChiKey: UUNPODDZNWZPRZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2-dimethyl-N-[2,2,2-trichloro-1-[[[(2,4-dimethylphenyl)amino]-thioxomethyl]amino]ethyl]propanamide
  • 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)thiocarbamoylamino]ethyl]propionamide
  • ST5033238
  • CBDivE_005007
  • 2,2-dimethyl-N-[2,2,2-trichloro-1-({[(2,4-dimethylphenyl)amino]carbonothioyl}amino)ethyl]propanamide
  • MLS000573710
  • SMR000184560

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
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
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0615 0.0615
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0615 0.0615
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0041 0.0414 0.0414
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0341 0.0341
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0615 0.0615
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0615 0.0615
Schistosoma mansoni rab6-interacting 0.0024 0.0166 0.0166
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0166 0.0166
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0874 0.0874
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0341 0.0341
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0686 0.0686
Schistosoma mansoni hypothetical protein 0.0019 0.0098 0.0098
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0166 0.0166
Echinococcus multilocularis GPCR, family 2 0.0019 0.0098 0.0098
Onchocerca volvulus 0.0286 0.3915 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0712 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0874 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.1862 0.1862
Schistosoma mansoni hypothetical protein 0.0024 0.0166 0.0166
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3915 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.3419 0.3419
Schistosoma mansoni polycystin 1-related 0.0024 0.0166 0.0166
Echinococcus multilocularis RUN 0.0024 0.0166 0.0166
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0874 0.0874
Schistosoma mansoni loxhd1 0.0024 0.0166 0.0166
Onchocerca volvulus 0.0036 0.0341 0.0871
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0874 0.0874
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.1862 0.1862
Schistosoma mansoni lipoxygenase 0.01 0.1249 0.1249
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0615 0.0615
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.0024 0.0166 0.0166
Brugia malayi Pre-SET motif family protein 0.0036 0.0341 0.0341
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0686 0.0686
Brugia malayi Serotonin receptor 0.0455 0.6329 0.6329
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0874 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0166 0.0166
Echinococcus granulosus GPCR family 2 0.0019 0.0098 0.0098
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0615 0.0615
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0615 0.0615
Schistosoma mansoni hypothetical protein 0.0019 0.0098 0.0098
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0874 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0341 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0098 0.0098
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0098 0.0098
Schistosoma mansoni hypothetical protein 0.0019 0.0098 0.0098
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0874 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0098 0.0098
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0615 0.0615
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0341 0.0341
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0874 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0615 0.0615
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0166 0.0166
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0036 0.0341 0.0341
Schistosoma mansoni hypothetical protein 0.0019 0.0098 0.0098
Brugia malayi hypothetical protein 0.0024 0.0166 0.0166
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0098 0.0098
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0341 0.0341
Schistosoma mansoni hypothetical protein 0.0041 0.0414 0.0414
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3419 0.3419
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0686 0.0686
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0341 0.0341
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0874 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0024 0.0166 0.0166
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0166 0.0166
Schistosoma mansoni serine/threonine protein kinase 0.0712 1 1
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0166 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0322 0.0322
Schistosoma mansoni rab6-interacting 0.0024 0.0166 0.0166
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0414 0.0414
Brugia malayi hypothetical protein 0.0024 0.0166 0.0166
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0712 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0098 0.0098
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0874 0.0874
Echinococcus granulosus RUN 0.0024 0.0166 0.0166
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0712 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0686 0.0686
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0098 0.0098
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.1862 0.1862
Onchocerca volvulus 0.0024 0.0166 0.0424
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0166 0.0166
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0098 0.0098
Onchocerca volvulus 0.0024 0.0166 0.0424
Brugia malayi Doublecortin family protein 0.0024 0.0166 0.0166

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 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) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 10 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) 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) 10.4179 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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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