Detailed information for compound 1388652

Basic information

Technical information
  • TDR Targets ID: 1388652
  • Name: ethyl N-[(4-tert-butylphenyl)carbamothioyl]ca rbamate
  • MW: 280.386 | Formula: C14H20N2O2S
  • H donors: 2 H acceptors: 1 LogP: 4.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)NC(=S)Nc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C14H20N2O2S/c1-5-18-13(17)16-12(19)15-11-8-6-10(7-9-11)14(2,3)4/h6-9H,5H2,1-4H3,(H2,15,16,17,19)
  • InChiKey: GOXXDTWCCKAIQR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[(4-tert-butylphenyl)amino]-thioxomethyl]carbamic acid ethyl ester
  • N-[(4-tert-butylphenyl)thiocarbamoyl]carbamic acid ethyl ester
  • Maybridge4_003030
  • SR-01000640680-1
  • MLS000861242
  • SMR000460026
  • ethyl N-{[4-(tert-butyl)anilino]carbothioyl}carbamate
  • RF 01582
  • ZINC00076114

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni malate dehydrogenase 0.0052 0.2847 0.2847
Toxoplasma gondii lactate dehydrogenase LDH1 0.0134 1 1
Plasmodium falciparum L-lactate dehydrogenase 0.0134 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0052 0.2847 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0052 0.2847 1
Entamoeba histolytica malate dehydrogenase, putative 0.0052 0.2847 0.2847
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0134 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Plasmodium vivax lactate dehydrogenase 0.0134 1 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0052 0.2847 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.3814 0.3814
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0052 0.2847 1
Schistosoma mansoni malate dehydrogenase 0.0052 0.2847 0.2847
Plasmodium falciparum lactate dehydrogenase, putative 0.0052 0.2847 0.2847
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0052 0.2847 1
Loa Loa (eye worm) malate dehydrogenase 0.0052 0.2847 0.2847
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3546 0.3546
Plasmodium falciparum malate dehydrogenase 0.0134 1 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0052 0.2847 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0025 0.0514 0.1807
Loa Loa (eye worm) hypothetical protein 0.0041 0.1885 0.1885
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Echinococcus multilocularis lactate dehydrogenase a 0.0134 1 1
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0052 0.2847 0.2847
Echinococcus granulosus cytosolic malate dehydrogenase 0.0052 0.2847 0.2847
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Schistosoma mansoni malate dehydrogenase 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1272 0.1272
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3546 0.3546
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0134 1 1
Schistosoma mansoni transient receptor potential channel 4 0.0101 0.708 0.708
Echinococcus multilocularis transient receptor potential ion channel A 0.0097 0.6787 0.6787
Echinococcus granulosus short transient receptor potential channel 6 0.0067 0.4107 0.4107
Echinococcus multilocularis L lactate dehydrogenase 0.0082 0.5451 0.5451
Loa Loa (eye worm) hypothetical protein 0.0101 0.708 0.708
Echinococcus granulosus TRP transient receptor potential channel 0.0037 0.1564 0.1564
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0134 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0052 0.2847 0.2847
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0052 0.2847 1
Toxoplasma gondii malate dehydrogenase MDH 0.0134 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3546 0.3546
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Leishmania major malate dehydrogenase, putative 0.0134 1 1
Schistosoma mansoni malate dehydrogenase 0.0052 0.2847 0.2847
Echinococcus granulosus transient receptor potential gamma protein 0.0101 0.708 0.708
Loa Loa (eye worm) hypothetical protein 0.0037 0.1564 0.1564
Echinococcus granulosus lactate dehydrogenase a 0.0134 1 1
Brugia malayi Transient-receptor-potential like protein 0.0037 0.1564 0.1564
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0052 0.2847 0.2847
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0052 0.2847 0.2847
Echinococcus multilocularis lactate dehydrogenase a 0.0134 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0134 1 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0052 0.2847 1
Leishmania major glycosomal malate dehydrogenase 0.0052 0.2847 0.2847
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0052 0.2847 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0052 0.2847 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0134 1 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0067 0.4107 0.4107
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0052 0.2847 0.2847
Leishmania major malate dehydrogenase, putative 0.0052 0.2847 0.2847
Trichomonas vaginalis malate dehydrogenase, putative 0.0025 0.0514 0.1807
Echinococcus multilocularis short transient receptor potential channel 6 0.0067 0.4107 0.4107
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Echinococcus granulosus malate dehydrogenase 0.0052 0.2847 0.2847
Schistosoma mansoni transient receptor potential channel 0.0101 0.708 0.708
Schistosoma mansoni transient receptor potential channel 0.0067 0.4107 0.4107
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1885 0.1885
Echinococcus granulosus lactate dehydrogenase protein 0.0134 1 1
Leishmania major cytosolic malate dehydrogenase 0.0052 0.2847 0.2847
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Echinococcus granulosus short transient receptor potential channel 6 0.0067 0.4107 0.4107
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0052 0.2847 1
Echinococcus multilocularis malate dehydrogenase 0.0052 0.2847 0.2847
Trypanosoma brucei cytosolic malate dehydrogenase 0.0052 0.2847 1
Leishmania major mitochondrial malate dehydrogenase 0.0052 0.2847 0.2847
Plasmodium vivax malate dehydrogenase, putative 0.0134 1 1
Chlamydia trachomatis malate dehydrogenase 0.0052 0.2847 0.5
Trypanosoma brucei malate dehydrogenase-related 0.0052 0.2847 1
Echinococcus multilocularis malate dehydrogenase 0.0052 0.2847 0.2847
Echinococcus multilocularis lactate dehydrogenase a 0.0134 1 1
Leishmania major malate dehydrogenase 0.0052 0.2847 0.2847
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3546 0.3546
Echinococcus granulosus malate dehydrogenase 0.0052 0.2847 0.2847
Trypanosoma cruzi malate dehydrogenase, putative 0.0052 0.2847 1
Echinococcus granulosus lactate dehydrogenase a 0.0134 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0052 0.2847 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0052 0.2847 0.2847
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0037 0.1564 0.1564
Echinococcus granulosus transient receptor potential ion channel A 0.0097 0.6787 0.6787
Schistosoma mansoni hypothetical protein 0.0041 0.1885 0.1885
Schistosoma mansoni L-lactate dehydrogenase 0.0052 0.2847 0.2847
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Echinococcus multilocularis transient receptor potential gamma protein 0.0101 0.708 0.708
Schistosoma mansoni L-lactate dehydrogenase 0.0134 1 1
Giardia lamblia Malate dehydrogenase 0.0052 0.2847 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Loa Loa (eye worm) malate dehydrogenase 0.0052 0.2847 0.2847
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0052 0.2847 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0052 0.2847 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0052 0.2847 0.5
Schistosoma mansoni transient receptor potential channel 0.0067 0.4107 0.4107
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0052 0.2847 0.2847
Entamoeba histolytica malate dehydrogenase, putative 0.0134 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0052 0.2847 1
Echinococcus granulosus L lactate dehydrogenase 0.0082 0.5451 0.5451

Activities

Activity type Activity value Assay description Source Reference
AbsAC40 (functional) = 1.21 uM PubChem BioAssay. HTS for the detection of C. neoformans cell lysis via adenylate kinase (AK) release Measured in Microorganism System Using Plate Reader - 2162-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] 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) = 10 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference
Potency (functional) 37.933 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
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) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 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
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.