Detailed information for compound 1488143

Basic information

Technical information
  • TDR Targets ID: 1488143
  • Name: 3-(2-chlorophenyl)-1-(2-dimethylamino-2-pyrid in-3-ylethyl)thiourea
  • MW: 334.867 | Formula: C16H19ClN4S
  • H donors: 1 H acceptors: 1 LogP: 2.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC(=NCC(c1cccnc1)N(C)C)Nc1ccccc1Cl
  • InChi: 1S/C16H19ClN4S/c1-21(2)15(12-6-5-9-18-10-12)11-19-16(22)20-14-8-4-3-7-13(14)17/h3-10,15H,11H2,1-2H3,(H2,19,20,22)
  • InChiKey: JJEXYTGDQNIOLN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-chlorophenyl)-1-[2-dimethylamino-2-(3-pyridyl)ethyl]thiourea
  • 3-(2-chlorophenyl)-1-(2-dimethylamino-2-pyridin-3-yl-ethyl)thiourea
  • MLS000730946
  • N-(2-chlorophenyl)-N'-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea
  • SMR000309321

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0133 0.1769 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0513 0.5056
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0927 0.0787
Loa Loa (eye worm) hypothetical protein 0.0023 0.0103 0.0335
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.1528 0.1398
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0492 0.1514
Mycobacterium ulcerans hypothetical protein 0.0023 0.0103 0.0335
Loa Loa (eye worm) hypothetical protein 0.0023 0.0103 0.0335
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 1
Onchocerca volvulus 0.0026 0.0152 0.0189
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.1469 0.1338
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0192 0.2668 1
Leishmania major hypothetical protein, conserved 0.0059 0.065 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0913 0.3386
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0492 0.1514
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0103 0.0335
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0513 0.2898
Brugia malayi Probable ClpP-like protease 0.0077 0.0913 0.3156
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0103 0.0335
Loa Loa (eye worm) hypothetical protein 0.0117 0.1528 0.5707
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0103 0.0335
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0103 0.0585
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0913 1
Echinococcus granulosus geminin 0.0166 0.2268 0.2149
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0103 0.0335
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0192 0.2668 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0868 0.3216
Loa Loa (eye worm) hypothetical protein 0.0026 0.0152 0.0518
Loa Loa (eye worm) hypothetical protein 0.0049 0.0492 0.1799
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0513 0.2898
Loa Loa (eye worm) hypothetical protein 0.0023 0.0103 0.0335
Onchocerca volvulus 0.0192 0.2668 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0513 0.0366
Loa Loa (eye worm) hypothetical protein 0.012 0.1571 0.5866
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0927 0.0787
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0192 0.2668 1
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.0412 0.0264
Schistosoma mansoni transient receptor potential channel 0.0117 0.1528 0.1398
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0913 0.0773
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.0412 0.0264
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.1528 0.1398
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0913 0.0773
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0927 0.0787
Brugia malayi Transient-receptor-potential like protein 0.0044 0.0412 0.1205
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0103 0.0335
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0151 0.1526
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0192 0.2668 0.5
Echinococcus multilocularis geminin 0.0166 0.2268 0.2149
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.1469 0.1338
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0151 0.1526
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0103 0.0335
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.1528 0.1398
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 1
Onchocerca volvulus 0.0026 0.0152 0.0189
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0513 0.0366
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.3386
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0192 0.2668 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0152 0.0518
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0492 0.1799
Loa Loa (eye worm) hypothetical protein 0.012 0.1571 0.5866
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0913 0.0773
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0192 0.2668 1
Onchocerca volvulus Huntingtin homolog 0.012 0.1571 0.5723
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.065 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 1
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.065 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0103 0.0585
Schistosoma mansoni hypothetical protein 0.0166 0.2268 0.2149
Schistosoma mansoni hypothetical protein 0.0166 0.2268 0.2149
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0059 0.065 0.5
Brugia malayi intermediate filament protein 0.0026 0.0152 0.0189
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0192 0.2668 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0913 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0927 0.0787
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0103 0.0335
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0192 0.2668 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0152 0.0518
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0152 0.0189
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.3386
Brugia malayi hypothetical protein 0.012 0.1571 0.5723
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0676 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0144 0.049
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0192 0.2668 1
Onchocerca volvulus Huntingtin homolog 0.012 0.1571 0.5723
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0192 0.2668 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0353 0.1276
Schistosoma mansoni transient receptor potential channel 0.0078 0.0927 0.0787
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0257 0.0601
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0014 0.0081
Loa Loa (eye worm) hypothetical protein 0.0044 0.0412 0.15
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0913 1
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0026 0.0151 0.0593
Loa Loa (eye worm) hypothetical protein 0.0033 0.0257 0.0916
Schistosoma mansoni microtubule-associated protein tau 0.0676 1 1
Schistosoma mansoni hypothetical protein 0.0033 0.0257 0.0107
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0192 0.2668 1
Schistosoma mansoni transient receptor potential channel 0.0078 0.0927 0.0787
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0192 0.2668 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0913 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0.0333 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259] ChEMBL. No reference
EC50 (functional) = 3.637 uM PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) = 26.896 uM PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905] ChEMBL. No reference
EC50 (functional) > 92.455 uM PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905] ChEMBL. No reference
Potency (functional) 0.5858 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) 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.

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