Detailed information for compound 1451360

Basic information

Technical information
  • TDR Targets ID: 1451360
  • Name: methyl 2-[[5-chloro-2-[(4-methylphenyl)methyl sulfanyl]pyrimidine-4-carbonyl]amino]-4,5,6,7 -tetrahydro-1-benzothiophene-3-carboxylate
  • MW: 488.022 | Formula: C23H22ClN3O3S2
  • H donors: 1 H acceptors: 4 LogP: 6.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(NC(=O)c2nc(SCc3ccc(cc3)C)ncc2Cl)sc2c1CCCC2
  • InChi: 1S/C23H22ClN3O3S2/c1-13-7-9-14(10-8-13)12-31-23-25-11-16(24)19(26-23)20(28)27-21-18(22(29)30-2)15-5-3-4-6-17(15)32-21/h7-11H,3-6,12H2,1-2H3,(H,27,28)
  • InChiKey: NGRFJEWNNWZRGA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-[[5-chloro-2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
  • 2-[[[5-chloro-2-[(4-methylphenyl)methylthio]-4-pyrimidinyl]-oxomethyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester
  • 2-[[5-chloro-2-[(4-methylbenzyl)thio]pyrimidine-4-carbonyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester
  • methyl 2-[[5-chloro-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
  • D233-0567
  • NCGC00117198-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
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 granulosus diuretic hormone 44 receptor GPRdih2 0.0147 0.2803 0.3233
Echinococcus multilocularis GPCR, family 2 0.0147 0.2803 0.3233
Loa Loa (eye worm) MH2 domain-containing protein 0.0259 0.5348 0.5026
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0147 0.2803 0.3233
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0406 0.8672 0.858
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.0649 0.5
Schistosoma mansoni hypothetical protein 0.0147 0.2803 0.3233
Schistosoma mansoni tar DNA-binding protein 0.0406 0.8672 1
Schistosoma mansoni hypothetical protein 0.0317 0.6669 0.769
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0147 0.2803 0.3233
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0649 0.5
Brugia malayi Latrophilin receptor protein 2 0.0147 0.2803 0.2633
Brugia malayi latrophilin 2 splice variant baaae 0.0317 0.6669 0.659
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0464 1 1
Schistosoma mansoni tar DNA-binding protein 0.0406 0.8672 1
Trypanosoma brucei PAB1-binding protein , putative 0.0052 0.0649 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0464 1 1
Leishmania major hypothetical protein, conserved 0.0052 0.0649 0.5
Loa Loa (eye worm) RNA binding protein 0.0406 0.8672 0.858
Schistosoma mansoni hypothetical protein 0.0147 0.2803 0.3233
Brugia malayi RNA binding protein 0.0406 0.8672 0.8641
Brugia malayi MH2 domain containing protein 0.0259 0.5348 0.5238
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0649 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.0649 0.5
Brugia malayi TAR-binding protein 0.0406 0.8672 0.8641
Brugia malayi hypothetical protein 0.0052 0.0649 0.0427
Schistosoma mansoni tar DNA-binding protein 0.0406 0.8672 1
Echinococcus granulosus tar DNA binding protein 0.0406 0.8672 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0147 0.2803 0.2633
Loa Loa (eye worm) hypothetical protein 0.0464 1 1
Echinococcus multilocularis tar DNA binding protein 0.0406 0.8672 1
Schistosoma mansoni tar DNA-binding protein 0.0406 0.8672 1
Loa Loa (eye worm) transcription factor SMAD2 0.0259 0.5348 0.5026
Loa Loa (eye worm) TAR-binding protein 0.0406 0.8672 0.858
Loa Loa (eye worm) latrophilin receptor protein 2 0.0147 0.2803 0.2304
Echinococcus granulosus GPCR family 2 0.0147 0.2803 0.3233
Plasmodium vivax ataxin-2 like protein, putative 0.0052 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.2803 0.2304
Toxoplasma gondii LsmAD domain-containing protein 0.0052 0.0649 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0147 0.2803 0.3233
Schistosoma mansoni hypothetical protein 0.0147 0.2803 0.3233
Loa Loa (eye worm) hypothetical protein 0.0317 0.6669 0.6438
Brugia malayi RNA recognition motif domain containing protein 0.0406 0.8672 0.8641
Schistosoma mansoni tar DNA-binding protein 0.0406 0.8672 1
Schistosoma mansoni hypothetical protein 0.0147 0.2803 0.3233

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 11.2202 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.