Detailed information for compound 1625401

Basic information

Technical information
  • TDR Targets ID: 1625401
  • Name: 3-[(3,4-difluorophenyl)methylideneamino]-1-py ridin-3-ylthiourea
  • MW: 292.307 | Formula: C13H10F2N4S
  • H donors: 2 H acceptors: 1 LogP: 2.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1cccnc1)N/N=C/c1ccc(c(c1)F)F
  • InChi: 1S/C13H10F2N4S/c14-11-4-3-9(6-12(11)15)7-17-19-13(20)18-10-2-1-5-16-8-10/h1-8H,(H2,18,19,20)/b17-7+
  • InChiKey: WMYYGBAHVNKYPJ-REZTVBANSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(3,4-difluorophenyl)methyleneamino]-1-(3-pyridyl)thiourea
  • 3-[(3,4-difluorobenzylidene)amino]-1-(3-pyridyl)thiourea
  • 3-[(3,4-difluorophenyl)methylideneamino]-1-pyridin-3-yl-thiourea
  • MLS001003632
  • SMR000347507
  • T0509-8390

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi RNA recognition motif domain containing 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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) RNA binding 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.016 0.1556 0.4359
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0425 0.119
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0425 0.119
Onchocerca volvulus 0.0035 0.0259 0.0725
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.069 0.1933
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.066 0.1879
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0425 0.1407
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0012 0.0012
Brugia malayi mbt repeat family protein 0.0058 0.0495 0.1388
Toxoplasma gondii NAC domain-containing protein 0.0076 0.0683 1
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.1193 0.3343
Echinococcus multilocularis GPCR, family 2 0.0051 0.0425 0.0425
Echinococcus multilocularis geminin 0.0178 0.1735 0.1735
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0577 0.1618
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0429 0.1203
Onchocerca volvulus Huntingtin homolog 0.0137 0.1316 0.3687
Schistosoma mansoni tar DNA-binding protein 0.0076 0.069 0.1965
Brugia malayi MH2 domain containing protein 0.0125 0.1193 0.3343
Schistosoma mansoni lamin 0.003 0.0213 0.0605
Echinococcus granulosus survival motor neuron protein 1 0.0265 0.2632 0.8718
Echinococcus multilocularis survival motor neuron protein 1 0.0265 0.2632 0.2632
Entamoeba histolytica hypothetical protein 0.0076 0.0683 0.1915
Loa Loa (eye worm) hypothetical protein 0.0014 0.0046 0.0128
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0356 0.3569 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.069 0.1965
Loa Loa (eye worm) RNA binding protein 0.0076 0.069 0.1933
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.2242 0.2242
Schistosoma mansoni hypothetical protein 0.011 0.1032 0.2939
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0068 0.0191
Loa Loa (eye worm) hypothetical protein 0.0265 0.2632 0.7375
Loa Loa (eye worm) ICD-1 protein 0.0076 0.0683 0.1915
Trichomonas vaginalis conserved hypothetical protein 0.0076 0.0683 0.0964
Leishmania major basic transcription factor 3a, putative 0.0076 0.0683 1
Trypanosoma cruzi transcription factor btf3, putative 0.0076 0.0683 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.0425 0.1407
Schistosoma mansoni tar DNA-binding protein 0.0076 0.069 0.1965
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0052 0.0171
Onchocerca volvulus 0.003 0.0213 0.0596
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0213 0.0596
Schistosoma mansoni cpg binding protein 0.0037 0.0279 0.0795
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0356 0.3569 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0429 0.1223
Schistosoma mansoni hypothetical protein 0.0051 0.0425 0.1209
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0495 0.1388
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.069 0.1933
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0012 0.0033
Loa Loa (eye worm) hypothetical protein 0.0182 0.1783 0.4995
Echinococcus multilocularis X box binding protein 1 0.0302 0.3019 0.3019
Brugia malayi intermediate filament protein 0.003 0.0213 0.0596
Echinococcus granulosus geminin 0.0178 0.1735 0.5747
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0356 0.3569 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0577 0.1618
Echinococcus granulosus tar DNA binding protein 0.0076 0.069 0.2286
Schistosoma mansoni cpg binding protein 0.0035 0.0259 0.0737
Loa Loa (eye worm) hypothetical protein 0.0014 0.0046 0.0128
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0495 0.0495
Brugia malayi hypothetical protein 0.0265 0.2632 0.7375
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0356 0.3569 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.016 0.1556 0.4359
Onchocerca volvulus 0.0058 0.0495 0.1388
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.2242 0.7426
Loa Loa (eye worm) hypothetical protein 0.011 0.1032 0.2892
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.001 0.0029
Entamoeba histolytica transcription factor BTF3, putative 0.0076 0.0683 0.1915
Schistosoma mansoni hypothetical protein 0.0178 0.1735 0.494
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0495 0.164
Schistosoma mansoni survival motor neuron protein 0.0054 0.0458 0.1305
Echinococcus multilocularis tar DNA binding protein 0.0076 0.069 0.069
Brugia malayi latrophilin 2 splice variant baaae 0.011 0.1032 0.2892
Onchocerca volvulus 0.0356 0.3569 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.1316 0.3687
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0495 0.141
Schistosoma mansoni hypothetical protein 0.0302 0.3019 0.8596
Schistosoma mansoni hypothetical protein 0.0051 0.0425 0.1209
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0259 0.0725
Onchocerca volvulus 0.0054 0.0458 0.1284
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0356 0.3569 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0051 0.0425 0.1209
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0356 0.3569 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0356 0.3569 1
Trypanosoma brucei transcription factor BTF3, putative 0.0076 0.0683 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0356 0.3569 0.5
Trypanosoma cruzi transcription factor btf3, putative 0.0076 0.0683 1
Loa Loa (eye worm) MBCTL1 0.0066 0.0577 0.1618
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0495 0.164
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0356 0.3569 1
Brugia malayi mbt repeat family protein 0.0058 0.0495 0.1388
Schistosoma mansoni hypothetical protein 0.035 0.3512 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0495 0.1388
Brugia malayi hypothetical protein 0.0182 0.1783 0.4995
Echinococcus granulosus cpg binding protein 0.0037 0.0279 0.0925
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0495 0.141
Brugia malayi Calcitonin receptor-like protein seb-1 0.016 0.1556 0.4359
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0429 0.0429
Loa Loa (eye worm) intermediate filament protein 0.003 0.0213 0.0596
Brugia malayi RNA binding protein 0.0076 0.069 0.1933
Plasmodium vivax basic transcription factor 3b, putative 0.0076 0.0683 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.0425 0.0425
Echinococcus multilocularis musashi 0.003 0.0213 0.0213
Echinococcus granulosus transcription factor btf3 0.0076 0.0683 0.2263
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0577 0.1644
Onchocerca volvulus 0.0182 0.1783 0.4995
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0577 0.0577
Schistosoma mansoni intermediate filament proteins 0.003 0.0213 0.0605
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0068 0.0191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0429 0.1223
Echinococcus multilocularis lamin dm0 0.003 0.0213 0.0213
Onchocerca volvulus Huntingtin homolog 0.0137 0.1316 0.3687
Echinococcus granulosus GPCR family 2 0.0051 0.0425 0.1407
Brugia malayi CXXC zinc finger family protein 0.0035 0.0259 0.0725
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0356 0.3569 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0425 0.0425
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0429 0.1423
Loa Loa (eye worm) hypothetical protein 0.0015 0.0052 0.0144
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0429 0.0429
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.1193 0.3343
Loa Loa (eye worm) hypothetical protein 0.0058 0.0495 0.1388
Schistosoma mansoni cpg binding protein 0.0037 0.0279 0.0795
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0356 0.3569 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0429 0.1203
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0577 0.1913
Loa Loa (eye worm) TAR-binding protein 0.0076 0.069 0.1933
Brugia malayi beta-NAC-like protein 0.0076 0.0683 0.1915
Trichomonas vaginalis conserved hypothetical protein 0.0076 0.0683 0.0964
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.016 0.1556 0.4359
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0213 0.0596
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0577 0.1913
Onchocerca volvulus 0.003 0.0213 0.0596
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0429 0.1423
Plasmodium falciparum basic transcription factor 3b, putative 0.0076 0.0683 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0213 0.0596
Echinococcus granulosus X box binding protein 1 0.0302 0.3019 1
Schistosoma mansoni hypothetical protein 0.0054 0.0458 0.1305
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0458 0.1284
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0356 0.3569 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0577 0.0577
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0429 0.1223
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0495 0.0495
Echinococcus multilocularis lamin 0.003 0.0213 0.0213
Schistosoma mansoni lamin 0.003 0.0213 0.0605
Schistosoma mansoni tar DNA-binding protein 0.0076 0.069 0.1965
Brugia malayi hypothetical protein 0.0137 0.1316 0.3687
Brugia malayi TAR-binding protein 0.0076 0.069 0.1933
Echinococcus granulosus intermediate filament protein 0.003 0.0213 0.0704
Schistosoma mansoni hypothetical protein 0.0051 0.0425 0.1209
Echinococcus multilocularis transcription factor btf3 0.0076 0.0683 0.0683
Echinococcus granulosus lamin dm0 0.003 0.0213 0.0704
Echinococcus multilocularis cpg binding protein 0.0037 0.0279 0.0279
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0012 0.0039
Loa Loa (eye worm) hypothetical protein 0.0137 0.1316 0.3687
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0495 0.141
Loa Loa (eye worm) hypothetical protein 0.0051 0.0425 0.119
Schistosoma mansoni hypothetical protein 0.0178 0.1735 0.494
Trichomonas vaginalis conserved hypothetical protein 0.0076 0.0683 0.0964
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0425 0.119
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.031 0.3095 0.5
Echinococcus granulosus lamin 0.003 0.0213 0.0704
Schistosoma mansoni transcription factor btf3 0.0076 0.0683 0.1946
Loa Loa (eye worm) hypothetical protein 0.003 0.0207 0.058
Schistosoma mansoni tar DNA-binding protein 0.0076 0.069 0.1965

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 97.34642 uM PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826] ChEMBL. No reference
IC50 (binding) > 200 uM PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the binding of Siah-1 and a peptide ligand via a fluorescence polarization assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1826, AID2127, AID2141] ChEMBL. No reference
IC50 (binding) > 200 uM PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory screen for the Siah-1 primary assay utilizing an alternative fluorophore, fluorescein-labeled plectin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826] ChEMBL. No reference
Potency (functional) 0.0928 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) 0.4654 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) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 6.5104 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 14.1254 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 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

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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