Detailed information for compound 1292816

Basic information

Technical information
  • TDR Targets ID: 1292816
  • Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl -1,3,4-thiadiazol-2-yl)butanamide
  • MW: 350.482 | Formula: C14H14N4OS3
  • H donors: 1 H acceptors: 4 LogP: 4.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)Nc1nnc(s1)C)Sc1nc2c(s1)cccc2
  • InChi: 1S/C14H14N4OS3/c1-3-10(12(19)16-13-18-17-8(2)20-13)21-14-15-9-6-4-5-7-11(9)22-14/h4-7,10H,3H2,1-2H3,(H,16,18,19)
  • InChiKey: GDWBSMRDXYCJMY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1,3-benzothiazol-2-ylthio)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
  • 2-(1,3-benzothiazol-2-ylthio)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butyramide
  • 2-(Benzothiazol-2-ylsulfanyl)-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-butyramide
  • A1891/0079401
  • BAS 01521635
  • EU-0085158
  • MLS000111639
  • Oprea1_161278
  • Oprea1_862609
  • SMR000107561

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 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
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi polo-like protein kinase, putative 0.0384 0.9467 1
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.9467 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.2134 0.2134
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0373
Schistosoma mansoni hypothetical protein 0.0205 0.4775 0.4775
Schistosoma mansoni serine/threonine protein kinase 0.0384 0.9467 0.9467
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.9467 1
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.0582 0.0582
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.0582 0.0615
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0582 0.0615
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0582 0.0615
Echinococcus granulosus sodium:glucose cotransporter 0.0045 0.058 0.058
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0144 0.0152
Schistosoma mansoni inositol transporter 0.0045 0.058 0.058
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0104 0.2134 0.2134
Echinococcus multilocularis geminin 0.0205 0.4775 0.4775
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0373
Schistosoma mansoni kinase 0.0195 0.4522 0.4522
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0384 0.9467 0.9467
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.2134 0.2134
Brugia malayi latrophilin 2 splice variant baaae 0.0079 0.1488 0.1488
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0384 0.9467 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.2134 0.2134
Onchocerca volvulus Serine\/threonine kinase homolog 0.0384 0.9467 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.2449 0.2449
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0045 0.058 0.058
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0037 0.0373 0.0373
Schistosoma mansoni sodium/solute symporter 0.0045 0.058 0.058
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0037 0.0373 0.0373
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0582 0.0582
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0582 0.0615
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0384 0.9467 0.9467
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0144 0.0152
Loa Loa (eye worm) hypothetical protein 0.0037 0.0373 0.0373
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0582 0.0582
Loa Loa (eye worm) hypothetical protein 0.0028 0.0144 0.0144
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0582 0.0582
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0116 0.2449 0.2449
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0373
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0037 0.0373 0.0373
Trypanosoma cruzi polo-like protein kinase, putative 0.0384 0.9467 1
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.9467 1
Trichomonas vaginalis CAMK family protein kinase 0.019 0.439 0.4637
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.9467 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0045 0.058 0.058
Brugia malayi follicle stimulating hormone receptor 0.028 0.6742 0.6742
Echinococcus granulosus geminin 0.0205 0.4775 0.4775
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0582 0.0615
Schistosoma mansoni hypothetical protein 0.0205 0.4775 0.4775
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0045 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0045 0.058 0.058
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0037 0.0373 0.0373
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.9467 1
Echinococcus granulosus solute carrier family 5 0.0045 0.058 0.058
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.0582 0.0615
Brugia malayi Latrophilin receptor protein 2 0.0037 0.0373 0.0373
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0384 0.9467 0.9467
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0582 0.0615
Brugia malayi serine/threonine-protein kinase plk-2 0.0384 0.9467 0.9467
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.2134 0.2134
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0144 0.5
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0582 0.0582
Echinococcus multilocularis solute carrier family 5 0.0045 0.058 0.058
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.2134 0.2134
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.0582 0.0582
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.2134 0.2134
Trypanosoma brucei polo-like protein kinase 0.0384 0.9467 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0045 0.058 0.058
Echinococcus granulosus GPCR family 2 0.0037 0.0373 0.0373
Giardia lamblia Kinase, PLK 0.0384 0.9467 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.6742 0.6742
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0144 0.0152
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0045 0.058 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0104 0.2134 0.2134
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0116 0.2449 0.2449
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0037 0.0373 0.0373
Schistosoma mansoni inositol transporter 0.0045 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0045 0.0582 0.0582
Brugia malayi Calcitonin receptor-like protein seb-1 0.0116 0.2449 0.2449
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.9467 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0144 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.0045 0.058 0.058
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.0582 0.0582
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.0582 0.0582
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0582 0.0615
Trichomonas vaginalis CAMK family protein kinase 0.019 0.439 0.4637
Schistosoma mansoni hypothetical protein 0.0079 0.1488 0.1488
Leishmania major hypothetical protein, conserved 0.0028 0.0144 0.0152
Brugia malayi hypothetical protein 0.0028 0.0144 0.0144
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0079 0.1488 0.1488
Brugia malayi Sodium:solute symporter family protein 0.0045 0.058 0.058
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0045 0.058 0.058
Echinococcus multilocularis GPCR, family 2 0.0037 0.0373 0.0373
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0582 0.0582
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0144 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0037 0.0373 0.0373
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.2134 0.2134
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.0582 0.0615
Entamoeba histolytica serine/threonine protein kinase, putative 0.0384 0.9467 1
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.9467 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 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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