Detailed information for compound 1414363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.442 | Formula: C22H18O3S
  • H donors: 1 H acceptors: 1 LogP: 5.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1sc2c(c1c1ccc(cc1)O)cc(cc2)OC
  • InChi: 1S/C22H18O3S/c1-24-17-5-3-4-15(12-17)22-21(14-6-8-16(23)9-7-14)19-13-18(25-2)10-11-20(19)26-22/h3-13,23H,1-2H3
  • InChiKey: SXMCYZLUBNHAQI-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
Homo sapiens RAN, member RAS oncogene family No references
Homo sapiens snurportin 1 No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens karyopherin (importin) beta 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
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 %
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
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0722 0.0722
Schistosoma mansoni hypothetical protein 0.0041 0.0324 0.0324
Loa Loa (eye worm) hypothetical protein 0.0041 0.0324 0.0324
Schistosoma mansoni furin-1 (S08 family) 0.0219 0.4047 0.4047
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0306 0.5868 0.5868
Plasmodium falciparum importin beta, putative 0.0035 0.0192 1
Giardia lamblia Furin precursor putative serine protease 0.0098 0.1502 0.4446
Brugia malayi MH2 domain containing protein 0.0144 0.2477 0.2477
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0306 0.5868 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.1953 0.3328
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0098 0.1502 0.2561
Echinococcus granulosus snurportin 1 0.0372 0.7232 0.7232
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.1953 0.3328
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0192 0.0241
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0054 0.0093
Loa Loa (eye worm) hypothetical protein 0.0504 1 1
Entamoeba histolytica hypothetical protein 0.0028 0.0054 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.7232 0.7232
Brugia malayi RNA, U transporter 1 0.0099 0.1534 0.1534
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0722 0.0722
Echinococcus multilocularis neuroendocrine convertase 2 0.0317 0.6085 0.7643
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2477 0.2477
Echinococcus multilocularis 0.0407 0.7962 1
Echinococcus granulosus furin 0.0504 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0054 0.0093
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0054 0.0093
Loa Loa (eye worm) endoprotease bli-4 0.0504 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Loa Loa (eye worm) proprotein convertase 2 0.0119 0.1953 0.1953
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0098 0.1502 0.2561
Schistosoma mansoni hypothetical protein 0.0372 0.7232 0.7232
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2477 0.2477
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0324 0.0324
Brugia malayi neuroendocrine convertase 1 precursor 0.0317 0.6085 0.6085
Schistosoma mansoni hypothetical protein 0.0098 0.1502 0.1502
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.1953 0.3328
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Loa Loa (eye worm) hypothetical protein 0.006 0.0722 0.0722
Echinococcus multilocularis snurportin 1 0.0372 0.7232 0.9083
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0306 0.5868 1
Echinococcus granulosus neuroendocrine convertase 2 0.0317 0.6085 0.6085
Echinococcus granulosus Furin 1 0.0119 0.1953 0.1953
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0098 0.1502 0.2561
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0722 0.0722
Plasmodium vivax importin-beta 2, putative 0.0035 0.0192 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0192 1
Schistosoma mansoni importin beta-1 0.0035 0.0192 0.0192
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0192 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.3597 0.3597
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.1953 0.3328
Echinococcus multilocularis Furin 1 0.0119 0.1953 0.2452
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0306 0.5868 0.7369
Brugia malayi celfurPC protein 0.0407 0.7962 0.7962
Leishmania major importin beta-1 subunit, putative 0.0028 0.0054 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.1953 0.3328
Brugia malayi Importin beta-1 subunit 0.0035 0.0192 0.0192
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.1953 0.3328
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0054 1
Trichomonas vaginalis hypothetical protein 0.0098 0.1502 0.2561
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1502 0.2561
Loa Loa (eye worm) hypothetical protein 0.0035 0.0192 0.0192
Echinococcus granulosus importin subunit beta 1 0.0035 0.0192 0.0192
Brugia malayi proprotein convertase 2 0.0317 0.6085 0.6085
Giardia lamblia High cysteine membrane protein Group 2 0.0187 0.3379 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0192 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0504 1 1
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0119 0.1953 0.1953

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 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) 6.5131 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 14.7157 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
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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