Detailed information for compound 1415462

Basic information

Technical information
  • TDR Targets ID: 1415462
  • Name: 1-[(3,4-dichlorophenyl)methyl]-3-(furan-2-ylm ethyl)thiourea
  • MW: 315.218 | Formula: C13H12Cl2N2OS
  • H donors: 2 H acceptors: 0 LogP: 3.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NCc1ccco1)NCc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C13H12Cl2N2OS/c14-11-4-3-9(6-12(11)15)7-16-13(19)17-8-10-2-1-5-18-10/h1-6H,7-8H2,(H2,16,17,19)
  • InChiKey: YLEODZHYXNQSEA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(3,4-dichlorophenyl)methyl]-3-(2-furylmethyl)thiourea
  • 1-(3,4-dichlorobenzyl)-3-(2-furylmethyl)thiourea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0132 0.5
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0449 0.09 0.1511
Brugia malayi Choline O-acetyltransferase 0.0449 0.09 0.09
Loa Loa (eye worm) choline O-acetyltransferase 0.0449 0.09 0.09
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 0.0132 0.5
Loa Loa (eye worm) hypothetical protein 0.0449 0.09 0.09
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0487 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0605 0.1279 0.1279
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0449 0.09 0.6696
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0131 0.0132 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0449 0.09 0.6696
Onchocerca volvulus 0.0449 0.09 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0605 0.1279 0.2453
Onchocerca volvulus 0.0449 0.09 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0449 0.09 0.1511
Brugia malayi 6-phosphofructokinase 0.0131 0.0132 0.0132
Schistosoma mansoni choline o-acyltransferase 0.0449 0.09 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.0132 0.0132
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0132 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0449 0.09 0.1511
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.0132 0.1472
Leishmania major carnitine palmitoyltransferase-like protein 0.0605 0.1279 0.2256
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0449 0.09 0.1511
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0132 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2231 0.5213 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.2231 0.5213 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.2231 0.5213 1
Echinococcus granulosus 6 phosphofructokinase 0.0131 0.0132 0.0254
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0605 0.1279 0.1279
Trypanosoma cruzi hypothetical protein, conserved 0.0449 0.09 0.1511
Leishmania major carnitine/choline acetyltransferase, putative 0.0449 0.09 0.1511
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0132 0.5
Brugia malayi Choline O-acetyltransferase 0.0449 0.09 0.09
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0132 0.5
Onchocerca volvulus 0.0449 0.09 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0605 0.1279 1
Brugia malayi 6-phosphofructokinase 0.0131 0.0132 0.0132
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0605 0.1279 0.2256
Brugia malayi phosphofructokinase 0.0131 0.0132 0.0132
Trypanosoma cruzi hypothetical protein, conserved 0.0449 0.09 0.1511
Schistosoma mansoni choline o-acyltransferase 0.0449 0.09 1
Echinococcus multilocularis 6 phosphofructokinase 0.0131 0.0132 0.0254
Loa Loa (eye worm) phosphofructokinase 0.0131 0.0132 0.0132
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0605 0.1279 0.2453
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0449 0.09 0.09
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2231 0.5213 1
Trypanosoma cruzi hypothetical protein, conserved 0.0449 0.09 0.1511
Mycobacterium ulcerans 6-phosphofructokinase 0.0131 0.0132 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0449 0.09 0.6696
Onchocerca volvulus 0.0449 0.09 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0449 0.09 0.1726
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0449 0.09 0.09
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.0132 0.0132
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.0132 0.1472
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0449 0.09 0.6696
Echinococcus granulosus choline O acetyltransferase 0.0449 0.09 0.1726
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0449 0.09 0.1511
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.2231 0.5213 1
Loa Loa (eye worm) hypothetical protein 0.421 1 1
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0449 0.09 0.1511
Trypanosoma cruzi hypothetical protein, conserved 0.0449 0.09 0.1511
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0132 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0132 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.691 uM PUBCHEM_BIOASSAY: Tb PFK orthogonal confirmatory assay using ATP depletion (Kinase-Glo Plus) as an alternative measure of Tb PFK activity: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: Inhibitors of T. brucei phosphofructokinase: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen 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 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
Potency (functional) 89.1251 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
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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