Detailed information for compound 1065391

Basic information

Technical information
  • TDR Targets ID: 1065391
  • Name: 3-(3,4-dimethoxyphenyl)-1-[1-(phenylmethyl)pi peridin-4-yl]thiourea
  • MW: 385.523 | Formula: C21H27N3O2S
  • H donors: 1 H acceptors: 0 LogP: 3.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)NC(=NC1CCN(CC1)Cc1ccccc1)S
  • InChi: 1S/C21H27N3O2S/c1-25-19-9-8-18(14-20(19)26-2)23-21(27)22-17-10-12-24(13-11-17)15-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H2,22,23,27)
  • InChiKey: BDWXTECEGWQCEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3,4-dimethoxyphenyl)-1-[1-(phenylmethyl)-4-piperidyl]thiourea
  • 3-(3,4-dimethoxyphenyl)-1-[1-(phenylmethyl)-4-piperidinyl]thiourea
  • 1-[1-(benzyl)-4-piperidyl]-3-(3,4-dimethoxyphenyl)thiourea
  • MLS000621323
  • N-(1-benzyl-4-piperidinyl)-N'-(3,4-dimethoxyphenyl)thiourea
  • SMR000294345
  • IVK/1639560

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0201 0.1019 0.3429
Loa Loa (eye worm) reprolysin 0.0074 0.0175 0.0175
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0642 0.0642
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.035 0.2004 0.4362
Echinococcus granulosus disintegrin and metalloproteinase 0.0074 0.0175 0.0345
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0103 0.0224
Brugia malayi Disintegrin family protein 0.0074 0.0175 0.0875
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.074 0.4594 1
Schistosoma mansoni lipoxygenase 0.0085 0.0252 0.0548
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0085 0.0425
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0129 0.0539 0.1174
Schistosoma mansoni dihydroceramide desaturase 0.0074 0.0175 0.0382
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0642 0.0642
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0085 0.0085
Treponema pallidum polypeptide deformylase (def) 0.0466 0.2773 0.5
Toxoplasma gondii hypothetical protein 0.0466 0.2773 1
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0074 0.0175 0.0345
Brugia malayi Cytochrome P450 family protein 0.005 0.0021 0.0104
Echinococcus multilocularis adam 17 protease 0.074 0.4594 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0201 0.1019 0.3429
Loa Loa (eye worm) thioredoxin reductase 0.0088 0.027 0.027
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0122 0.0495 0.1078
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0103 0.0202
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0465 0.2766 0.602
Echinococcus granulosus adam 0.0129 0.0539 0.1061
Loa Loa (eye worm) STAT protein 0.0136 0.0589 0.0589
Brugia malayi MH2 domain containing protein 0.0144 0.0642 0.3204
Brugia malayi hypothetical protein 0.0129 0.0539 0.2692
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0223 0.1167 0.3986
Loa Loa (eye worm) hypothetical protein 0.0074 0.0175 0.0175
Brugia malayi STAT protein, DNA binding domain containing protein 0.0136 0.0589 0.2938
Brugia malayi ADAM-TS Spacer 1 family protein 0.0055 0.005 0.025
Mycobacterium ulcerans peptide deformylase 0.0466 0.2773 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0085 0.0085
Mycobacterium tuberculosis Probable oxidoreductase 0.0223 0.1167 0.3986
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0465 0.2766 0.5441
Brugia malayi angiogenesis inhibito 0.0055 0.005 0.025
Brugia malayi Thioredoxin reductase 0.0088 0.027 0.1348
Trypanosoma cruzi Peptide deformylase 2, putative 0.0178 0.0864 1
Plasmodium vivax peptide deformylase, putative 0.0466 0.2773 1
Leishmania major trypanothione reductase 0.0088 0.027 0.2199
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0466 0.2773 0.5
Echinococcus granulosus a disintegrin and metalloproteinase with 0.035 0.2004 0.3942
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0178 0.0864 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.005 0.005
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0201 0.1019 0.3429
Echinococcus multilocularis disintegrin and metalloproteinase 0.0074 0.0175 0.0382
Plasmodium falciparum peptide deformylase 0.0466 0.2773 1
Brugia malayi glutathione reductase 0.0088 0.027 0.1348
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0466 0.2773 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0223 0.1167 0.0848
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0178 0.0864 1
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0074 0.0175 0.0382
Loa Loa (eye worm) glutathione reductase 0.0088 0.027 0.027
Chlamydia trachomatis peptide deformylase 0.0466 0.2773 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0201 0.1019 0.3429
Brugia malayi ADAMTS-like protease 0.0055 0.005 0.025
Echinococcus multilocularis adam 0.0129 0.0539 0.1174
Echinococcus multilocularis thioredoxin glutathione reductase 0.0089 0.0274 0.0596
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0466 0.2773 1
Leishmania major polypeptide deformylase-like protein, putative 0.0178 0.0864 1
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.035 0.2004 1
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0074 0.0175 0.0382
Loa Loa (eye worm) hypothetical protein 0.0055 0.005 0.005
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0088 0.027 0.0627
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0103 0.0224
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0085 0.0425
Echinococcus granulosus adam 17 protease 0.0814 0.5084 1
Trypanosoma brucei Peptide deformylase 2 0.0178 0.0864 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0223 0.1167 0.3986
Echinococcus granulosus thioredoxin glutathione reductase 0.0089 0.0274 0.0538
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0122 0.0495 0.0975
Toxoplasma gondii thioredoxin reductase 0.0088 0.027 0.0627
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0074 0.0175 0.0382
Trypanosoma cruzi Peptide deformylase 2, putative 0.0178 0.0864 1
Mycobacterium tuberculosis Probable reductase 0.0201 0.1019 0.3429
Mycobacterium tuberculosis Probable dehydrogenase 0.0201 0.1019 0.3429
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0103 0.0224
Schistosoma mansoni lipoxygenase 0.0122 0.0495 0.1078
Trypanosoma brucei Polypeptide deformylase 1 0.0178 0.0864 1
Loa Loa (eye worm) cytochrome P450 family protein 0.005 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0055 0.005 0.005
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.035 0.2004 0.4362

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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.

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