Detailed information for compound 1272698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.591 | Formula: C26H29N3O4S
  • H donors: 2 H acceptors: 3 LogP: 3.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NS(=O)(=O)c1cccc(c1)C(=O)NC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C26H29N3O4S/c1-33-25-13-6-5-12-24(25)28-34(31,32)23-11-7-10-21(18-23)26(30)27-22-14-16-29(17-15-22)19-20-8-3-2-4-9-20/h2-13,18,22,28H,14-17,19H2,1H3,(H,27,30)
  • InChiKey: RZPNFMVOHXKCMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus wingless-type MMTV integration site family, member 3A Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Brugia malayi Wnt-2 protein precursor wingless-type MMTV integration site family, member 3A 352 aa 355 aa 39.7 %
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0231 0.1524 0.4398
Onchocerca volvulus 0.0202 0.124 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0427 0.3418 1
Echinococcus multilocularis geminin 0.0205 0.1267 0.3638
Schistosoma mansoni carbonic anhydrase-related 0.0231 0.1524 0.4398
Schistosoma mansoni carbonic anhydrase-related 0.0231 0.1524 0.4398
Schistosoma mansoni carbonic anhydrase-related 0.0231 0.1524 0.4398
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0379 0.2956 0.3016
Loa Loa (eye worm) hypothetical protein 0.0231 0.1524 0.446
Trichomonas vaginalis conserved hypothetical protein 0.1107 1 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0231 0.1524 0.432
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.0453 0.1105
Onchocerca volvulus Putative sulfate transporter 0.0202 0.124 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.0453 0.1105
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.0422 0.1136
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0231 0.1524 0.432
Schistosoma mansoni carbonic anhydrase 0.0231 0.1524 0.4398
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0274 0.1938 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.1524 0.446
Loa Loa (eye worm) hypothetical protein 0.0231 0.1524 0.446
Trypanosoma brucei carbonic anhydrase-like protein 0.0427 0.3418 0.5
Echinococcus granulosus carbonic anhydrase 0.0231 0.1524 0.4398
Echinococcus multilocularis carbonic anhydrase 0.0231 0.1524 0.4398
Echinococcus granulosus carbonic anhydrase 0.0231 0.1524 0.4398
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0427 0.3418 0.5
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.0422 0.1136
Echinococcus granulosus geminin 0.0205 0.1267 0.3638
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0427 0.3418 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0231 0.1524 0.432
Toxoplasma gondii hypothetical protein 0.0231 0.1524 0.5
Entamoeba histolytica carbonic anhydrase, putative 0.0274 0.1938 0.5
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.0422 0.1136
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0427 0.3418 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0427 0.3418 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.0384 0.1024
Echinococcus multilocularis carbonic anhydrase 0.0231 0.1524 0.4398
Schistosoma mansoni carbonic anhydrase 0.0274 0.1938 0.5621
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0231 0.1524 0.432
Echinococcus multilocularis carbonic anhydrase 0.0231 0.1524 0.4398
Loa Loa (eye worm) hypothetical protein 0.0117 0.0422 0.1234
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0427 0.3418 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.0453 0.1324
Trichomonas vaginalis conserved hypothetical protein 0.1107 1 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.0084 0.0137
Schistosoma mansoni hypothetical protein 0.0205 0.1267 0.3638
Loa Loa (eye worm) hypothetical protein 0.0082 0.0084 0.0246
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0231 0.1524 0.432
Leishmania major carbonic anhydrase-like protein 0.0427 0.3418 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0427 0.3418 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0427 0.3418 1
Plasmodium falciparum carbonic anhydrase 0.0231 0.1524 0.5
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0233 0.1543 0.1263
Schistosoma mansoni transient receptor potential channel 0.0117 0.0422 0.1136
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.0384 0.1024
Echinococcus granulosus carbonic anhydrase 0.0231 0.1524 0.4398
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0961 0.8587 1
Echinococcus granulosus carbonic anhydrase II 0.0427 0.3418 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0453 0.1324
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0231 0.1524 0.446
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0427 0.3418 1
Schistosoma mansoni hypothetical protein 0.0205 0.1267 0.3638

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0.376 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
EC50 (functional) 0.944 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259] ChEMBL. No reference
IC50 (functional) 4.3 uM PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 20 uM PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0058 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) 2.3109 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.1095 uM PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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 SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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