Detailed information for compound 1120746

Basic information

Technical information
  • TDR Targets ID: 1120746
  • Name: ethyl (2S,6S)-2-(4-cyanophenyl)-1-(4-methylph enyl)sulfonyl-6-phenyl-5,6-dihydro-2H-pyridin e-3-carboxylate
  • MW: 486.582 | Formula: C28H26N2O4S
  • H donors: 0 H acceptors: 4 LogP: 5.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=CC[C@H](N([C@H]1c1ccc(cc1)C#N)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
  • InChi: 1S/C28H26N2O4S/c1-3-34-28(31)25-17-18-26(22-7-5-4-6-8-22)30(27(25)23-13-11-21(19-29)12-14-23)35(32,33)24-15-9-20(2)10-16-24/h4-17,26-27H,3,18H2,1-2H3/t26-,27-/m0/s1
  • InChiKey: TWPAWSZDNKAXTK-SVBPBHIXSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,6S)-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-pyridine-3-carboxylic acid ethyl ester
  • BCB03_000163
  • BCB02_000108

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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
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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
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
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
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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA 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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) PAN domain-containing protein 0.0037 0.0145 0.0408
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Loa Loa (eye worm) RNA binding protein 0.0076 0.0659 0.1847
Onchocerca volvulus 0.004 0.0186 0.0521
Loa Loa (eye worm) PAN domain-containing protein 0.0037 0.0145 0.0408
Echinococcus granulosus transmembrane protease serine 3 0.004 0.0186 0.2206
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0659 0.1847
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.004 0.0186 0.0521
Echinococcus granulosus GPCR family 2 0.0031 0.0068 0.0811
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0408
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Loa Loa (eye worm) hypothetical protein 0.004 0.0186 0.0521
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0299 0.3567 1
Toxoplasma gondii kringle domain-containing protein 0.0046 0.0261 0.0362
Onchocerca volvulus 0.0037 0.0145 0.0408
Brugia malayi Trypsin family protein 0.0299 0.3567 1
Onchocerca volvulus 0.0037 0.0145 0.0408
Loa Loa (eye worm) hypothetical protein 0.0099 0.0952 0.2668
Toxoplasma gondii microneme protein MIC17A 0.0037 0.0145 0.0202
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0408
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0042 0.0059
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0299 0.3567 1
Toxoplasma gondii PAN domain-containing protein 0.0037 0.0145 0.0202
Onchocerca volvulus 0.0037 0.0145 0.0408
Loa Loa (eye worm) TK/ROR protein kinase 0.0046 0.0261 0.0731
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0408
Toxoplasma gondii hypothetical protein 0.0037 0.0145 0.0202
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0068 0.0811
Toxoplasma gondii microneme protein MIC4 0.0037 0.0145 0.0202
Echinococcus multilocularis tissue type plasminogen activator 0.0046 0.0261 0.0261
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0843 0.0843
Brugia malayi Inositol-1 0.0036 0.0133 0.0374
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0843 0.2363
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0659 0.1847
Loa Loa (eye worm) hypothetical protein 0.0299 0.3567 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0133 0.0374
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Toxoplasma gondii PAN domain-containing protein 0.0037 0.0145 0.0202
Schistosoma mansoni hypothetical protein 0.0031 0.0068 0.0192
Echinococcus granulosus glycoprotein Antigen 5 0.004 0.0186 0.2206
Echinococcus granulosus enteropeptidase 0.004 0.0186 0.2206
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0133 0.5
Brugia malayi Trypsin family protein 0.004 0.0186 0.0521
Loa Loa (eye worm) hypothetical protein 0.0068 0.0543 0.1522
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Toxoplasma gondii subtilisin SUB12 0.0037 0.0145 0.0202
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.0843 0.2363
Mycobacterium ulcerans hypothetical protein 0.004 0.0186 1
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.004 0.0186 0.2206
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Brugia malayi Pre-SET motif family protein 0.0029 0.0042 0.0119
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0843 0.0843
Echinococcus multilocularis GPCR, family 2 0.0031 0.0068 0.0068
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.004 0.0186 0.2206
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0068 0.0192
Toxoplasma gondii microneme protein MIC17C 0.0037 0.0145 0.0202
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1543 0.4325
Toxoplasma gondii microneme protein, putative 0.0037 0.0145 0.0202
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.0843 0.2363
Brugia malayi Trypsin-like protease protein 5 0.004 0.0186 0.0521
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0659 0.1847
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0543 0.1522
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Onchocerca volvulus 0.0037 0.0145 0.0408
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0659 0.1847
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0068 0.0192
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0952 0.2668
Toxoplasma gondii PAN domain-containing protein 0.0037 0.0145 0.0202
Brugia malayi RNA binding protein 0.0076 0.0659 0.1847
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0037 0.0145 0.0202
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0133 0.1582
Brugia malayi Trypsin family protein 0.004 0.0186 0.0521
Toxoplasma gondii PAN domain-containing protein 0.0578 0.7209 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.004 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0408
Schistosoma mansoni inositol monophosphatase 0.0036 0.0133 0.0374
Onchocerca volvulus 0.0037 0.0145 0.0408
Loa Loa (eye worm) hypothetical protein 0.004 0.0186 0.0521
Onchocerca volvulus 0.0037 0.0145 0.0408
Onchocerca volvulus 0.0037 0.0145 0.0408
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1543 0.4325
Echinococcus granulosus tissue type plasminogen activator 0.0046 0.0261 0.3093
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0046 0.0261 1
Onchocerca volvulus 0.004 0.0186 0.0521
Brugia malayi TAR-binding protein 0.0076 0.0659 0.1847
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0042 0.0504
Plasmodium falciparum cysteine repeat modular protein 1 0.0046 0.0261 0.5
Echinococcus granulosus Mastin 0.004 0.0186 0.2206
Loa Loa (eye worm) hypothetical protein 0.004 0.0186 0.0521
Onchocerca volvulus 0.0299 0.3567 1
Onchocerca volvulus 0.004 0.0186 0.0521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0843 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0133 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0186 0.0521
Brugia malayi Protein kinase domain containing protein 0.0046 0.0261 0.0731
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0261 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0068 0.0192
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Toxoplasma gondii microneme protein MIC17B 0.0037 0.0145 0.0202
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0042 0.0042
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0659 0.1847
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0133 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0659 0.1847
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0659 0.1847
Brugia malayi Kringle domain containing protein 0.0046 0.0261 0.0731
Schistosoma mansoni hypothetical protein 0.0031 0.0068 0.0192
Brugia malayi MH2 domain containing protein 0.0144 0.1543 0.4325
Toxoplasma gondii PAN domain-containing protein 0.0037 0.0145 0.0202
Onchocerca volvulus 0.0046 0.0261 0.0731
Onchocerca volvulus 0.0037 0.0145 0.0408
Loa Loa (eye worm) inositol-1 0.0036 0.0133 0.0374
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0843 0.2363
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0042 0.0119
Toxoplasma gondii hypothetical protein 0.0037 0.0145 0.0202
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0408
Toxoplasma gondii PAN/Apple domain-containing protein 0.0037 0.0145 0.0202
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Echinococcus multilocularis Mastin 0.004 0.0186 0.0186
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0068 0.0068
Brugia malayi Trypsin family protein 0.004 0.0186 0.0521
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0952 0.2668
Trichomonas vaginalis set domain proteins, putative 0.0233 0.2698 1
Schistosoma mansoni hypothetical protein 0.004 0.0186 0.0521
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0042 0.0119
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0068 0.0811
Loa Loa (eye worm) hypothetical protein 0.004 0.0186 0.0521
Onchocerca volvulus 0.0259 0.3041 0.8524
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.004 0.0186 0.0521
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0042 0.0119
Onchocerca volvulus 0.0233 0.2698 0.7563
Brugia malayi Pre-SET motif family protein 0.0204 0.2329 0.6529
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0068 0.0192
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0133 0.0185
Onchocerca volvulus 0.0037 0.0145 0.0408
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0843 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.0659 0.7816
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0659 0.0659
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.004 0.0186 0.0521
Brugia malayi hypothetical protein 0.004 0.0186 0.0521
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0952 0.2668
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0042 0.0042
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Loa Loa (eye worm) hypothetical protein 0.004 0.0186 0.0521
Brugia malayi PAN domain containing protein 0.0037 0.0145 0.0408
Loa Loa (eye worm) trypsin family protein 0.004 0.0186 0.0521
Schistosoma mansoni cercarial elastase (S01 family) 0.004 0.0186 0.0521
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0408
Loa Loa (eye worm) PAN domain-containing protein 0.0037 0.0145 0.0408
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.004 0.0186 0.0521
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0659 0.1847
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0028 0.0337
Echinococcus multilocularis enteropeptidase 0.004 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0046 0.0261 0.0731
Onchocerca volvulus 0.004 0.0186 0.0521
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.004 0.0186 0.0186
Onchocerca volvulus 0.0029 0.0042 0.0119
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0042 0.0119
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.004 0.0186 0.0521
Schistosoma mansoni hypothetical protein 0.0068 0.0543 0.1522
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0843 0.2363
Loa Loa (eye worm) hypothetical protein 0.0029 0.0042 0.0119
Schistosoma mansoni hypothetical protein 0.0046 0.0261 0.0731
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0299 0.3567 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0084 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.004 0.0186 0.0186
Loa Loa (eye worm) PAN domain-containing protein 0.0037 0.0145 0.0408
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.004 0.0186 0.0521
Echinococcus multilocularis transmembrane protease serine 3 0.004 0.0186 0.0186
Leishmania major hypothetical protein, conserved 0.0046 0.0261 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0408
Schistosoma mansoni hypothetical protein 0.0031 0.0068 0.0192
Toxoplasma gondii PAN domain-containing protein 0.0578 0.7209 1
Loa Loa (eye worm) PAN domain-containing protein 0.0037 0.0145 0.0408
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0133 0.0133
Onchocerca volvulus 0.0037 0.0145 0.0408
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.2329 0.6529
Onchocerca volvulus 0.004 0.0186 0.0521
Onchocerca volvulus 0.0037 0.0145 0.0408
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0084 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.004 0.0186 0.0521
Schistosoma mansoni hypothetical protein 0.0031 0.0068 0.0192

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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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