Detailed information for compound 864164

Basic information

Technical information
  • TDR Targets ID: 864164
  • Name: 1-(2-dimethylaminoethyl)-3-(3-ethylphenyl)-1- (1-pyridin-4-ylethyl)thiourea
  • MW: 356.528 | Formula: C20H28N4S
  • H donors: 1 H acceptors: 1 LogP: 3.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1)NC(=S)N(C(c1ccncc1)C)CCN(C)C
  • InChi: 1S/C20H28N4S/c1-5-17-7-6-8-19(15-17)22-20(25)24(14-13-23(3)4)16(2)18-9-11-21-12-10-18/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)
  • InChiKey: DORMLFPPDLYBDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-dimethylaminoethyl)-3-(3-ethylphenyl)-1-[1-(4-pyridyl)ethyl]thiourea
  • MLS000683517
  • N-[2-(dimethylamino)ethyl]-N'-(3-ethylphenyl)-N-(1-pyridin-4-ylethyl)thiourea
  • SMR000311674

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 glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0136 0.5632 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0056 0.0556 0.0291
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.812 1
Echinococcus granulosus Protein patched homolog 1 0.0056 0.0556 0.0291
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.812 0.8009
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0272 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.1051 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0136 0.5632 0.5375
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0136 0.5632 0.551
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0272 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.5632 0.6711
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0136 0.5632 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.1051 1
Schistosoma mansoni retinoic acid receptor RXR 0.0128 0.5111 0.4823
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0112 0.4112 0.3766
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0556 0.3638
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.7808 0.7747
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0136 0.5632 0.5375
Loa Loa (eye worm) acetyltransferase 0.0175 0.812 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.1051 1
Echinococcus granulosus Niemann Pick C1 protein 0.0056 0.0556 0.0291
Echinococcus multilocularis geminin 0.0205 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0064 0.1051 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0136 0.5632 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0136 0.5632 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0128 0.5111 0.4974
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.812 0.8009
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0272 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0136 0.5632 0.5
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0136 0.5632 0.6711

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7308 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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