Detailed information for compound 1423847

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.605 | Formula: C27H30N2OS
  • H donors: 0 H acceptors: 1 LogP: 5.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCN(CCN1[C@@H](c1ccccc1)CSc1ccccc1)CCc1ccccc1
  • InChi: 1S/C27H30N2OS/c30-27-17-19-28(18-16-23-10-4-1-5-11-23)20-21-29(27)26(24-12-6-2-7-13-24)22-31-25-14-8-3-9-15-25/h1-15,26H,16-22H2/t26-/m1/s1
  • InChiKey: OVPXVDTVZJWVGC-AREMUKBSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens snurportin 1 No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens RAN, member RAS oncogene family No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta 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
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, 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
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania braziliensis 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
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Candida albicans Ran, Ras family GTP-binding protein 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
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta 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
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Importin beta-1 subunit 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense importin beta-1 subunit, putative 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 ran, 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
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium knowlesi importin beta, putative 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 cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 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
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Theileria parva GTP-binding nuclear protein ran, putative 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
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani GTP-binding protein, 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
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative 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
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica hypothetical 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
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, 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
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 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
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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 hypothetical protein 0.018 0.3899 0.4876
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0063 0.0188 0.0007
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0063 0.0188 0.0481
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0096 0.1219 0.1057
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.2758 0.3379
Loa Loa (eye worm) hypothetical protein 0.018 0.3899 0.3787
Echinococcus multilocularis GPCR, family 2 0.0096 0.1219 0.1057
Brugia malayi Calcitonin receptor-like protein seb-1 0.0303 0.7807 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2758 0.2625
Brugia malayi Isocitrate dehydrogenase 0.0063 0.0188 0.0009
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0129 0.2277 1
Schistosoma mansoni hypothetical protein 0.0096 0.1219 0.1057
Schistosoma mansoni hypothetical protein 0.0207 0.4758 0.4661
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0187 0.4107 1
Leishmania major hypothetical protein, conserved 0.018 0.3899 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0187 0.4107 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0303 0.7807 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0063 0.0188 0.0007
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0081 0.074 0.0569
Loa Loa (eye worm) hypothetical protein 0.0207 0.4758 0.4661
Schistosoma mansoni hypothetical protein 0.0372 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.018 0.3899 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0063 0.0188 0.0007
Schistosoma mansoni hypothetical protein 0.0081 0.074 0.0569
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0096 0.1219 0.1361
Plasmodium falciparum ataxin-2 like protein, putative 0.018 0.3899 1
Loa Loa (eye worm) hypothetical protein 0.0303 0.7807 0.7767
Onchocerca volvulus 0.0187 0.4107 0.5
Schistosoma mansoni hypothetical protein 0.0096 0.1219 0.1057
Brugia malayi Latrophilin receptor protein 2 0.0096 0.1219 0.1361
Brugia malayi latrophilin 2 splice variant baaae 0.0207 0.4758 0.6002
Trypanosoma cruzi PAB1-binding protein , putative 0.018 0.3899 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0187 0.4107 0.3998
Loa Loa (eye worm) latrophilin receptor protein 2 0.0096 0.1219 0.1057
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0187 0.4107 1
Schistosoma mansoni hypothetical protein 0.0096 0.1219 0.1057
Echinococcus multilocularis snurportin 1 0.0372 1 1
Brugia malayi hypothetical protein 0.0116 0.1869 0.2213
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0063 0.0188 0.0007
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0187 0.4107 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0187 0.4107 1
Trypanosoma cruzi PAB1-binding protein , putative 0.018 0.3899 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0096 0.1219 0.1057
Brugia malayi RNA, U transporter 1 0.0099 0.1321 0.1495
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0063 0.0188 0.0481
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0096 0.1219 0.1057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0063 0.0188 0.0007
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0096 0.1219 0.1057
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0187 0.4107 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0187 0.4107 1
Echinococcus granulosus GPCR family 2 0.0096 0.1219 0.1057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0188 0.0481
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0187 0.4107 0.5147
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0188 0.0481
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0187 0.4107 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0063 0.0188 0.0007
Schistosoma mansoni hypothetical protein 0.0096 0.1219 0.1057
Echinococcus multilocularis isocitrate dehydrogenase 0.0063 0.0188 0.0007
Brugia malayi isocitrate dehydrogenase 0.0063 0.0188 0.0009
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0303 0.7807 0.7767
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0187 0.4107 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2758 0.2625
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0063 0.0188 0.0007
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0188 0.0481
Trypanosoma brucei PAB1-binding protein , putative 0.018 0.3899 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0187 0.4107 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.018 0.3899 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.1219 0.1057
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0081 0.074 0.0569
Plasmodium falciparum ataxin-2 like protein, putative 0.018 0.3899 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4147 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) 1.7783 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) 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) 8.2753 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) 11.2202 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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