Detailed information for compound 1605479

Basic information

Technical information
  • TDR Targets ID: 1605479
  • Name: 3-[1-(5-methylfuran-2-yl)ethylideneamino]-1-( phenylmethyl)thiourea
  • MW: 287.38 | Formula: C15H17N3OS
  • H donors: 2 H acceptors: 0 LogP: 3.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N/N=C(/c1ccc(o1)C)\C)NCc1ccccc1
  • InChi: 1S/C15H17N3OS/c1-11-8-9-14(19-11)12(2)17-18-15(20)16-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,16,18,20)/b17-12+
  • InChiKey: SZLBLKNBROKXFI-SFQUDFHCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[1-(5-methyl-2-furyl)ethylideneamino]-1-(phenylmethyl)thiourea
  • 1-(benzyl)-3-[1-(5-methyl-2-furyl)ethylideneamino]thiourea
  • MLS001006758
  • SMR000349765
  • T0509-0266

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0534 0.3226 0.3226
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.019 0.0541 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.019 0.0541 0.1676
Schistosoma mansoni pyruvate carboxylase 0.0534 0.3226 0.3226
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.019 0.0541 0.1676
Schistosoma mansoni acetyl-CoA carboxylase 0.1402 1 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.019 0.0541 0.0927
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0534 0.3226 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.019 0.0541 0.0541
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0534 0.3226 1
Leishmania major carboxylase, putative 0.0534 0.3226 0.3226
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0239 0.0924 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0534 0.3226 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.019 0.0541 0.0927
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0534 0.3226 0.2839
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0534 0.3226 0.3226
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.019 0.0541 0.1676
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.019 0.0541 0.0541
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1353 0.9617 0.5
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.019 0.0541 0.0541
Toxoplasma gondii pyruvate carboxylase 0.0534 0.3226 0.3226
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0239 0.0924 0.5
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.019 0.0541 0.0927
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0534 0.3226 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0534 0.3226 0.5531
Trypanosoma brucei acetyl-CoA carboxylase 0.1402 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0534 0.3226 0.5531
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0534 0.3226 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0534 0.3226 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0534 0.3226 0.3226
Brugia malayi Carboxyl transferase domain containing protein 0.1353 0.9617 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1402 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1402 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0534 0.3226 0.3226
Leishmania major acetyl-CoA carboxylase, putative 0.1402 1 1
Chlamydia trachomatis biotin carboxylase 0.0485 0.2843 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0534 0.3226 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1402 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0655 0.0655
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.019 0.0541 0.1676
Trypanosoma brucei unspecified product 0.0351 0.1798 0.1798
Mycobacterium ulcerans pyruvate carboxylase 0.0534 0.3226 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1014 0.6976 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.019 0.0541 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase 0.0868 0.5832 1
Schistosoma mansoni hypothetical protein 0.0205 0.0655 0.0655
Echinococcus granulosus geminin 0.0205 0.0655 0.0121
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0534 0.3226 0.3226
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0534 0.3226 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.019 0.0541 0.0541
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1014 0.6976 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.019 0.0541 0.0541
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.019 0.0541 0.1676
Echinococcus multilocularis geminin 0.0205 0.0655 0.0121

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 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 (binding) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.286 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds that Act as Potentiators of the Vanilloid Receptor 1: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 22.3872 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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 of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] ChEMBL. No reference
Potency (functional) 39.8107 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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