Detailed information for compound 1438197

Basic information

Technical information
  • TDR Targets ID: 1438197
  • Name: 1-(3-chloro-2-methylphenyl)-3-[5-(methyl-(phe nylmethyl)amino)-1,3,4-thiadiazol-2-yl]urea
  • MW: 387.886 | Formula: C18H18ClN5OS
  • H donors: 2 H acceptors: 3 LogP: 4.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1C)Cl)Nc1nnc(s1)N(Cc1ccccc1)C
  • InChi: 1S/C18H18ClN5OS/c1-12-14(19)9-6-10-15(12)20-16(25)21-17-22-23-18(26-17)24(2)11-13-7-4-3-5-8-13/h3-10H,11H2,1-2H3,(H2,20,21,22,25)
  • InChiKey: KIZWZWSOCKJGFZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(3-chloro-2-methyl-phenyl)-3-[5-(methyl-(phenylmethyl)amino)-1,3,4-thiadiazol-2-yl]urea
  • 3-[5-(benzyl-methyl-amino)-1,3,4-thiadiazol-2-yl]-1-(3-chloro-2-methyl-phenyl)urea
  • E002-1511
  • NCGC00119923-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA 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
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
Loa Loa (eye worm) 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis casein kinase I delta 0.0478 0.353 0.2801
Plasmodium falciparum glycogen synthase kinase 3 0.0692 0.5788 1
Giardia lamblia Kinase, CMGC GSK 0.0692 0.5788 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0581 0.4616 0.1679
Schistosoma mansoni serine/threonine protein kinase 0.0581 0.4616 0.4479
Echinococcus multilocularis cyclin dependent kinase 1 0.0581 0.4616 0.401
Echinococcus multilocularis cyclin dependent kinase 1 0.0581 0.4616 0.401
Trypanosoma cruzi casein kinase, putative 0.0478 0.353 0.043
Echinococcus multilocularis casein kinase I alpha 0.0478 0.353 0.2801
Schistosoma mansoni serine/threonine protein kinase 0.1091 1 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0692 0.5788 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.7279 0.7209
Entamoeba histolytica protein kinase domain containing protein 0.0692 0.5788 0.3491
Trypanosoma brucei cdc2-related kinase 1 0.0581 0.4616 0.1679
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0491 0.3667 0.0212
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0692 0.5788 0.5314
Echinococcus multilocularis dual specificity 0.0491 0.3667 0.2954
Trichomonas vaginalis CMGC family protein kinase 0.0692 0.5788 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.1091 1 1
Onchocerca volvulus 0.0478 0.353 0.3466
Trichomonas vaginalis CMGC family protein kinase 0.0581 0.4616 0.4811
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1091 1 1
Trypanosoma brucei protein kinase, putative 0.0692 0.5788 0.3491
Entamoeba histolytica cell division protein kinase 2, putative 0.0581 0.4616 0.1679
Echinococcus granulosus dual specificity 0.0491 0.3667 0.2954
Schistosoma mansoni serine/threonine protein kinase 0.0581 0.4616 0.4479
Entamoeba histolytica protein kinase, putative 0.1091 1 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0581 0.4616 0.4616
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0255 0.1165 0.0171
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0581 0.4616 0.401
Schistosoma mansoni lipoxygenase 0.024 0.1012 0.0782
Trypanosoma cruzi cdc2-related kinase 1 0.0581 0.4616 0.2037
Echinococcus multilocularis dual specificity 0.1091 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0692 0.5788 0.3491
Echinococcus granulosus dual specificity 0.0491 0.3667 0.2954
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0478 0.353 0.353
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.1091 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0491 0.3667 0.0607
Trichomonas vaginalis CMGC family protein kinase 0.0581 0.4616 0.4811
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0692 0.5788 0.5788
Entamoeba histolytica protein kinase domain containing protein 0.0491 0.3667 0.0212
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0255 0.1165 0.0171
Echinococcus granulosus casein kinase I delta 0.0478 0.353 0.2801
Trichomonas vaginalis CMGC family protein kinase 0.0692 0.5788 1
Echinococcus granulosus cyclin dependent kinase 5 0.0581 0.4616 0.401
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0692 0.5788 0.5788
Trichomonas vaginalis CMGC family protein kinase 0.0491 0.3667 0.0607
Echinococcus granulosus microtubule associated protein 2 0.0833 0.7279 0.6972
Plasmodium vivax protein kinase Crk2 0.0581 0.4616 0.4811
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0491 0.3667 0.3667
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0491 0.3667 0.0212
Trichomonas vaginalis CMGC family protein kinase 0.0491 0.3667 0.0607
Entamoeba histolytica protein kinase, putative 0.0692 0.5788 0.3491
Echinococcus granulosus casein kinase i 0.0478 0.353 0.2801
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0692 0.5788 0.3771
Loa Loa (eye worm) hypothetical protein 0.1063 0.9709 0.9709
Echinococcus multilocularis casein kinase I alpha 0.0478 0.353 0.2801
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.7279 0.6972
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0255 0.1165 0.094
Trypanosoma cruzi casein kinase, putative 0.0478 0.353 0.043
Giardia lamblia Kinase, CMGC GSK 0.0692 0.5788 1
Loa Loa (eye worm) hypothetical protein 0.0255 0.1165 0.1165
Echinococcus multilocularis dual specificity 0.0491 0.3667 0.2954
Echinococcus granulosus cyclin dependent kinase 0.0581 0.4616 0.401
Brugia malayi casein kinase I 0.0478 0.353 0.353
Schistosoma mansoni protein kinase 0.0478 0.353 0.3364
Brugia malayi Protein kinase domain containing protein 0.0581 0.4616 0.4616
Trichomonas vaginalis CMGC family protein kinase 0.0491 0.3667 0.0607
Brugia malayi casein kinase 1, delta 0.0478 0.353 0.353
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0478 0.353 0.353
Echinococcus multilocularis casein kinase i 0.0478 0.353 0.2801
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0581 0.4616 0.1679
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0478 0.353 0.353
Echinococcus granulosus casein kinase I delta 0.0478 0.353 0.2801
Schistosoma mansoni serine/threonine protein kinase 0.0491 0.3667 0.3505
Giardia lamblia Kinase, CMGC CDK 0.0581 0.4616 0.4811
Brugia malayi intracellular kinase 0.0692 0.5788 0.5788
Echinococcus multilocularis dual specificity 0.0491 0.3667 0.2954
Entamoeba histolytica protein kinase domain containing protein 0.1091 1 1
Onchocerca volvulus 0.0451 0.3239 0.2625
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0581 0.4616 0.1679
Schistosoma mansoni serine/threonine protein kinase 0.0478 0.353 0.3364
Onchocerca volvulus 0.0692 0.5788 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0581 0.4616 0.4616
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0581 0.4616 0.4616
Loa Loa (eye worm) hypothetical protein 0.0554 0.4326 0.4326
Echinococcus granulosus casein kinase I alpha 0.0478 0.353 0.2801
Echinococcus granulosus dual specificity 0.0491 0.3667 0.2954
Giardia lamblia Kinase, CMGC DYRK 0.0491 0.3667 0.0607
Trypanosoma cruzi cdc2-related kinase 1 0.0581 0.4616 0.2037
Echinococcus multilocularis casein kinase I alpha 0.0478 0.353 0.2801
Entamoeba histolytica protein kinase, putative 0.0491 0.3667 0.0212
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0692 0.5788 0.5314
Echinococcus multilocularis cyclin dependent kinase 5 0.0581 0.4616 0.401
Echinococcus granulosus casein kinase I alpha 0.0478 0.353 0.2801
Trypanosoma cruzi casein kinase, putative 0.0478 0.353 0.043
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0692 0.5788 1
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0491 0.3667 0.0633
Trichomonas vaginalis CMGC family protein kinase 0.0491 0.3667 0.0607
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0491 0.3667 0.0607
Brugia malayi cell division control protein 2 homolog 0.0581 0.4616 0.4616
Echinococcus multilocularis protein kinase shaggy 0.0692 0.5788 0.5314
Trypanosoma cruzi casein kinase, putative 0.0478 0.353 0.043
Trypanosoma cruzi casein kinase, putative 0.0478 0.353 0.043
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0491 0.3667 0.3667
Loa Loa (eye worm) hypothetical protein 0.1063 0.9709 0.9709
Brugia malayi hypothetical protein 0.0365 0.2332 0.2332
Entamoeba histolytica protein kinase, putative 0.1091 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0581 0.4616 0.2037
Entamoeba histolytica hypothetical protein 0.1091 1 1
Echinococcus multilocularis casein kinase I delta 0.0478 0.353 0.2801
Trypanosoma brucei cdc2-related kinase 3 0.0581 0.4616 0.1679
Loa Loa (eye worm) hypothetical protein 0.0365 0.2332 0.2332
Echinococcus granulosus dual specificity 0.1091 1 1
Giardia lamblia Kinase, CMGC CDK 0.0581 0.4616 0.4811
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0478 0.353 0.043
Echinococcus granulosus cyclin dependent kinase 1 0.0581 0.4616 0.401
Trichomonas vaginalis CMGC family protein kinase 0.0491 0.3667 0.0607
Plasmodium falciparum protein kinase 5 0.0581 0.4616 0.4811
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.1091 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1091 1 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0692 0.5788 0.5681
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0581 0.4616 0.4811
Echinococcus granulosus casein kinase I alpha 0.0478 0.353 0.2801
Trypanosoma cruzi cdc2-related kinase 3 0.0581 0.4616 0.2037
Trichomonas vaginalis CMGC family protein kinase 0.0581 0.4616 0.4811
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0692 0.5788 0.3491
Echinococcus granulosus protein kinase shaggy 0.0692 0.5788 0.5314
Echinococcus multilocularis cyclin dependent kinase 0.0581 0.4616 0.401

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 15.8489 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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