Detailed information for compound 1381318

Basic information

Technical information
  • TDR Targets ID: 1381318
  • Name: 5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2 -[(2-methylphenyl)methylsulfanyl]pyrimidine-4 -carboxamide
  • MW: 470.995 | Formula: C22H19ClN4O2S2
  • H donors: 1 H acceptors: 4 LogP: 5.83 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc2c(c1)sc(n2)NC(=O)c1nc(ncc1Cl)SCc1ccccc1C
  • InChi: 1S/C22H19ClN4O2S2/c1-3-29-15-8-9-17-18(10-15)31-22(25-17)27-20(28)19-16(23)11-24-21(26-19)30-12-14-7-5-4-6-13(14)2/h4-11H,3,12H2,1-2H3,(H,25,27,28)
  • InChiKey: OKWNLDYASRASJO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methylphenyl)methylthio]-4-pyrimidinecarboxamide
  • 5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methylbenzyl)thio]pyrimidine-4-carboxamide
  • NCGC00117443-01
  • D244-0094

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0079 0.0188 0.0168
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0356 0.0963 0.0945
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.002 0.0084
Toxoplasma gondii cathepsin B 0.0079 0.0188 0.0298
Echinococcus multilocularis cathepsin b 0.024 0.0637 0.2629
Schistosoma mansoni lamin 0.0022 0.0029 0.0009
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0104 0.0258 0.1015
Brugia malayi aspartic protease BmAsp-1, identical 0.0356 0.0963 1
Schistosoma mansoni lamin 0.0022 0.0029 0.0009
Toxoplasma gondii aspartyl protease ASP1 0.0859 0.2367 0.5601
Echinococcus multilocularis musashi 0.0022 0.0029 0.0039
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0356 0.0963 0.0945
Loa Loa (eye worm) hypothetical protein 0.0019 0.002 0.0084
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0356 0.0963 0.0945
Echinococcus multilocularis thyroid hormone receptor alpha 0.0113 0.0281 0.1115
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0079 0.0188 0.0532
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.024 0.0637 0.0618
Plasmodium falciparum plasmepsin VII 0.0356 0.0963 0.22
Schistosoma mansoni hypothetical protein 0.0041 0.0082 0.0062
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0859 0.2367 0.2351
Echinococcus multilocularis lamin dm0 0.0022 0.0029 0.0039
Echinococcus granulosus intermediate filament protein 0.0022 0.0029 0.0039
Loa Loa (eye worm) cathepsin B 0.0079 0.0188 0.0793
Plasmodium falciparum plasmepsin IX 0.1506 0.4174 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0135 0.14
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.024 0.0637 0.0618
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0356 0.0963 0.4068
Echinococcus multilocularis lamin 0.0022 0.0029 0.0039
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.012 0.0302 0.1203
Brugia malayi cathepsin B-like cysteine proteinase 0.024 0.0637 0.6616
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0859 0.2367 0.5601
Brugia malayi acetyltransferase, GNAT family protein 0.012 0.0302 0.3139
Brugia malayi Pepsin A precursor 0.0356 0.0963 1
Plasmodium falciparum plasmepsin IV 0.0859 0.2367 0.5609
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0859 0.2367 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0117 0.0293 0.1163
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0406 0.1101 0.1084
Brugia malayi aspartic protease BmAsp-2, identical 0.0356 0.0963 1
Brugia malayi Intermediate filament tail domain containing protein 0.0022 0.0029 0.0301
Loa Loa (eye worm) acetyltransferase 0.012 0.0302 0.1277
Plasmodium vivax plasmepsin V, putative 0.0356 0.0963 0.2184
Giardia lamblia Cathepsin B precursor 0.0079 0.0188 1
Plasmodium falciparum plasmepsin VI 0.0859 0.2367 0.5609
Plasmodium falciparum plasmepsin II 0.0859 0.2367 0.5609
Brugia malayi hypothetical protein 0.0356 0.0963 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0356 0.0963 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0135 0.0569
Echinococcus multilocularis cathepsin b 0.024 0.0637 0.2629
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.012 0.0302 0.0283
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.002 0.0205
Loa Loa (eye worm) hypothetical protein 0.0356 0.0963 0.4068
Schistosoma mansoni cathepsin D (A01 family) 0.3591 1 1
Echinococcus granulosus cathepsin b 0.024 0.0637 0.2629
Toxoplasma gondii aspartyl protease 0.0356 0.0963 0.2184
Giardia lamblia Cathepsin B precursor 0.0079 0.0188 1
Loa Loa (eye worm) aspartyl protease 6 0.0356 0.0963 0.4068
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0104 0.0258 0.1015
Loa Loa (eye worm) hypothetical protein 0.0041 0.0082 0.0345
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0859 0.2367 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0032 0.0057 0.5
Giardia lamblia Cathepsin B precursor 0.0079 0.0188 1
Plasmodium falciparum plasmepsin I 0.0859 0.2367 0.5609
Brugia malayi intermediate filament protein 0.0022 0.0029 0.0301
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0859 0.2367 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0356 0.0963 0.0945
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0356 0.0963 0.2184
Schistosoma mansoni intermediate filament proteins 0.0022 0.0029 0.0009
Plasmodium falciparum plasmepsin III 0.0356 0.0963 0.22
Loa Loa (eye worm) hypothetical protein 0.0022 0.0029 0.0123
Plasmodium vivax aspartyl protease, putative 0.1506 0.4174 1
Onchocerca volvulus 0.0356 0.0963 1
Loa Loa (eye worm) hypothetical protein 0.0859 0.2367 1
Echinococcus granulosus lamin 0.0022 0.0029 0.0039
Loa Loa (eye worm) hypothetical protein 0.024 0.0637 0.2691
Schistosoma mansoni thyroid hormone receptor 0.0113 0.0281 0.0262
Plasmodium vivax aspartyl proteinase, putative 0.0356 0.0963 0.2184
Loa Loa (eye worm) hypothetical protein 0.0022 0.0028 0.0118
Plasmodium falciparum plasmepsin V 0.0356 0.0963 0.22
Trypanosoma brucei cysteine peptidase C (CPC) 0.0079 0.0188 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0258 0.0239
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.024 0.0637 1
Toxoplasma gondii aspartyl protease ASP3 0.1506 0.4174 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0954 0.2632 0.2618
Echinococcus granulosus cathepsin b 0.024 0.0637 0.2629
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.2234 0.6208 0.6201
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0356 0.0963 0.0945
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0859 0.2367 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.002 0.0205
Loa Loa (eye worm) hypothetical protein 0.0356 0.0963 0.4068
Loa Loa (eye worm) intermediate filament protein 0.0022 0.0029 0.0123
Plasmodium vivax plasmepsin IV, putative 0.0859 0.2367 0.5601
Plasmodium vivax aspartyl proteinase, putative 0.0859 0.2367 0.5601
Echinococcus granulosus lamin dm0 0.0022 0.0029 0.0039
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.024 0.0637 0.0618
Plasmodium falciparum plasmepsin VIII, putative 0.0356 0.0963 0.22
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0135 0.0569
Plasmodium vivax aspartyl protease, putative 0.1506 0.4174 1
Brugia malayi hypothetical protein 0.0356 0.0963 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0035 0.0065 0.0194
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0356 0.0963 0.0945
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0079 0.0188 0.5
Onchocerca volvulus 0.0356 0.0963 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0022 0.0029 0.0123
Plasmodium falciparum plasmepsin X 0.1506 0.4174 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0082 0.0847
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0356 0.0963 0.0945
Plasmodium vivax aspartyl protease, putative 0.0356 0.0963 0.2184
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0356 0.0963 0.0945
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0135 0.14
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.024 0.0637 0.0618
Schistosoma mansoni thyroid hormone receptor 0.0113 0.0281 0.0262

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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