Detailed information for compound 1281961

Basic information

Technical information
  • TDR Targets ID: 1281961
  • Name: 4-[di(phenyl)methyl]-N-(2-methylpropyl)pipera zine-1-carbothioamide
  • MW: 367.551 | Formula: C22H29N3S
  • H donors: 0 H acceptors: 0 LogP: 4.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CN=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)S)C
  • InChi: 1S/C22H29N3S/c1-18(2)17-23-22(26)25-15-13-24(14-16-25)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,23,26)
  • InChiKey: XJPSRUJEKYTJAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[di(phenyl)methyl]-N-isobutyl-piperazine-1-carbothioamide
  • 4-[di(phenyl)methyl]-N-isobutyl-1-piperazinecarbothioamide
  • 4-Benzhydryl-piperazine-1-carbothioic acid isobutyl-amide
  • ASN 04887319
  • Oprea1_874695
  • MLS000566948
  • SMR000172928

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0044 0.0044
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.001 0.001
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0146 0.0136
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0162 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0058 0.0241 0.0241
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0019 0.0044 0.0044
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0162 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0044 0.0044
Onchocerca volvulus 0.0058 0.0241 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.001 0.001
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.001 0.001
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0146 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0146 0.1206
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0251 0.0242
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.001 0.001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.0041 0.0156 0.0146
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.001 0.001
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0146 0.0146
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0146 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0146 0.0136
Onchocerca volvulus 0.0039 0.0146 0.5863
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.0039 0.0146 0.0136
Echinococcus granulosus MAP kinase activated protein kinase 2 0.1998 1 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0146 0.1206
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0044 0.0044
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.001 0.001
Mycobacterium leprae Probable lipase LipE 0.0039 0.0146 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.1998 1 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0146 0.1206
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.001 0.001
Schistosoma mansoni thyroid hormone receptor 0.0012 0.001 0.001
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.001 0.001
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0251 0.0242
Mycobacterium ulcerans hypothetical protein 0.0039 0.0146 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.001 0.001
Brugia malayi beta-lactamase family protein 0.0039 0.0146 0.0136
Mycobacterium tuberculosis Conserved protein 0.0039 0.0146 0.1206
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0182 1
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0146 1
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0146 0.1206
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1385 0.1385
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0146 0.8008
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.001 0.001
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.001 0.001
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.1998 1 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0162 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0146 0.8008
Schistosoma mansoni coup transcription factor 0.0012 0.001 0.001
Loa Loa (eye worm) beta-lactamase 0.0039 0.0146 0.0136
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0044 0.0034
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0182 0.0182
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0146 0.1206
Schistosoma mansoni hypothetical protein 0.0019 0.0044 0.0044
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.001 0.001
Brugia malayi hypothetical protein 0.0286 0.1385 0.1376
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0156 0.0146
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0044 0.0034
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0226 0.0226
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0146 0.1206
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0146 0.0136
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.001 0.001
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0241 0.0232
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0146 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0044 0.0034
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0146 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0146 0.0136
Loa Loa (eye worm) hypothetical protein 0.006 0.0251 0.0242
Loa Loa (eye worm) hypothetical protein 0.0039 0.0146 0.0136
Loa Loa (eye worm) hypothetical protein 0.0286 0.1385 0.1376
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.001 0.001
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.001 0.001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0226 0.0226
Leishmania major hypothetical protein, conserved 0.0039 0.0146 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0146 0.0136
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0146 0.0146
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0146 0.1206
Brugia malayi beta-lactamase 0.0039 0.0146 0.0136
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0226 0.0226
Schistosoma mansoni hypothetical protein 0.0041 0.0156 0.0156
Schistosoma mansoni hypothetical protein 0.0019 0.0044 0.0044
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0146 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1385 0.1385
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.001 0.001
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.001 0.001
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.001 0.001
Onchocerca volvulus 0.0039 0.0146 0.5863
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.001 0.001
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0226 0.0217
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0146 0.1206
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0158 0.0742 0.0742
Trichomonas vaginalis esterase, putative 0.0039 0.0146 0.8008
Echinococcus granulosus GPCR family 2 0.0019 0.0044 0.0044
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0044 0.0044
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0146 0.8008
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0146 0.0146
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.001 0.001
Onchocerca volvulus 0.0039 0.0146 0.5863
Schistosoma mansoni serine/threonine protein kinase 0.1998 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.001 0.001
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.001 0.001
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0146 0.0146
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.001 0.001
Echinococcus multilocularis GPCR, family 2 0.0019 0.0044 0.0044
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0146 0.8008
Schistosoma mansoni survival motor neuron protein 0.0058 0.0241 0.0241
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0158 0.0742 0.0742
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0226 0.0217
Loa Loa (eye worm) hypothetical protein 0.0039 0.0146 0.0136
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0182 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0182 1
Brugia malayi beta-lactamase family protein 0.0039 0.0146 0.0136
Schistosoma mansoni thyroid hormone receptor 0.0012 0.001 0.001
Mycobacterium ulcerans beta-lactamase 0.0039 0.0146 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0226 0.0226
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.072 0.072
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0226 0.0226
Mycobacterium ulcerans lipase LipD 0.0039 0.0146 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0182 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0182 1
Schistosoma mansoni hypothetical protein 0.0019 0.0044 0.0044
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0251 0.0242
Mycobacterium tuberculosis Conserved protein 0.0039 0.0146 0.1206
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0019 0.0044 0.0034
Mycobacterium tuberculosis Possible penicillin-binding protein 0.025 0.1208 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0146 0.8008
Loa Loa (eye worm) acetyltransferase 0.0158 0.0742 0.0733
Brugia malayi acetyltransferase, GNAT family protein 0.0158 0.0742 0.0733
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.001 0.001
Echinococcus granulosus FTZ F1 alpha 0.0012 0.001 0.001

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0787 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) 2.8184 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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
Potency (functional) 16.3601 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) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] 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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