Detailed information for compound 1575036

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.503 | Formula: C23H23FN2O5S
  • H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1CN(C(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F)C
  • InChi: 1S/C23H23FN2O5S/c1-26(15-17-6-11-20(30-2)14-22(17)31-3)23(27)16-4-9-19(10-5-16)25-32(28,29)21-12-7-18(24)8-13-21/h4-14,25H,15H2,1-3H3
  • InChiKey: KIUUINDGUOCKRI-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 SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Echinococcus multilocularis tankyrase 0.0167 0.9986 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.8617 0.9468
Loa Loa (eye worm) tnks protein 0.0152 0.9101 1
Brugia malayi hypothetical protein 0.0015 0.0745 0.0756
Loa Loa (eye worm) MH1 domain-containing protein 0.0004 0.0115 0.0125
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0001 0.0011
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0002 0.000000097072 0.00000074904
Loa Loa (eye worm) hypothetical protein 0.0005 0.0178 0.0194
Loa Loa (eye worm) hypothetical protein 0.0126 0.7516 0.8257
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Echinococcus multilocularis liprin alpha 2 0.0015 0.0745 0.0746
Loa Loa (eye worm) hypothetical protein 0.0024 0.1296 0.1423
Onchocerca volvulus Tankyrase homolog 0.015 0.8949 1
Echinococcus granulosus Smad4 0.001 0.0446 0.0446
Schistosoma mansoni sarm1 0.0015 0.0745 0.0745
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0446 0.0446
Schistosoma mansoni hypothetical protein 0.0015 0.0745 0.0745
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0446 0.0488
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0024 0.1296 0.1298
Brugia malayi WGR domain containing protein 0.0024 0.1296 0.1314
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0446 0.0488
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Brugia malayi Tnks protein 0.0165 0.9861 1
Onchocerca volvulus 0.0015 0.0745 0.0713
Entamoeba histolytica hypothetical protein 0.0024 0.1296 0.5
Echinococcus multilocularis smad 0.001 0.0446 0.0446
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0002 0.000000097072 0.00000074904
Loa Loa (eye worm) hypothetical protein 0.0015 0.0745 0.0817
Echinococcus granulosus stromal interaction molecule 1 0.0015 0.0745 0.0746
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0002 0.000000097072 0.00000074904
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0024 0.1296 0.1296
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0024 0.1296 0.1296
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0745 0.575
Echinococcus granulosus poly adp ribose polymerase 2 0.0024 0.1296 0.1298
Brugia malayi MH2 domain containing protein 0.001 0.0446 0.0452
Trichomonas vaginalis multiple ankyrin repeats single kh domain protein, putative 0.0002 0.000000097072 0.00000074904
Echinococcus multilocularis Ankyrin 0.0003 0.0001 0.0001
Leishmania major huntingtin interacting protein (HIP), putative 0.0002 0 0.5
Trichomonas vaginalis ankyrin repeat and FYVE domain containing protein, putative 0.0002 0.000000097072 0.00000074904
Brugia malayi MH2 domain containing protein 0.0144 0.8617 0.8739
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0002 0.000000097072 0.00000074904
Giardia lamblia Kinase, NEK 0.0002 0.000000097072 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0745 0.0745
Brugia malayi Liprin-alpha 2 0.0015 0.0745 0.0756
Schistosoma mansoni lip-related protein (liprin) alpha 0.0015 0.0745 0.0745
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0745 0.575
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0015 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0015 0.0745 0.0817
Schistosoma mansoni hypothetical protein 0.0015 0.0745 0.0745
Entamoeba histolytica hypothetical protein 0.0024 0.1296 0.5
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0024 0.1296 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0745 0.575
Brugia malayi Neurabin protein 1 0.0015 0.0745 0.0756
Echinococcus granulosus tankyrase 0.0167 0.9986 1
Schistosoma mansoni hypothetical protein 0.0015 0.0745 0.0745
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0024 0.1296 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0745 0.0817
Entamoeba histolytica hypothetical protein 0.0024 0.1296 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Echinococcus granulosus mothers against decapentaplegic 6 0.0004 0.0115 0.0115
Schistosoma mansoni smad 0.0004 0.0115 0.0115
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0024 0.1296 1
Brugia malayi MH1 domain containing protein 0.001 0.0446 0.0452
Echinococcus granulosus Sterile alpha motif SAM 0.0015 0.0745 0.0746
Echinococcus multilocularis Smad4 0.001 0.0446 0.0446
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0015 0.0745 0.575
Plasmodium falciparum tyrosine kinase-like protein 0.0015 0.0745 0.5
Plasmodium vivax tyrosine kinase-like protein, putative 0.0015 0.0745 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0002 0.000000097072 0.00000074904
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0002 0.000000097072 0.00000074904
Brugia malayi MH1 domain containing protein 0.0005 0.0178 0.0181
Trichomonas vaginalis ankyrin, putative 0.0003 0.0001 0.0011
Brugia malayi WGR domain containing protein 0.0024 0.1296 0.1314
Echinococcus multilocularis SAM domain containing protein 0.0015 0.0745 0.0746
Echinococcus granulosus SAM domain containing protein 0.0015 0.0745 0.0746
Trichomonas vaginalis unc-44 ankyrins, putative 0.0002 0.000000097072 0.00000074904
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0015 0.0745 0.0817
Schistosoma mansoni Smad4 0.0004 0.0115 0.0115
Brugia malayi mothers against decapentaplegic homolog 3 0.0004 0.0115 0.0117
Trypanosoma brucei poly(adp-ribose) polymerase 0.0024 0.1296 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0446 0.0446
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0024 0.1296 0.1298
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0015 0.0745 0.0756
Giardia lamblia Kinase, NEK 0.0002 0.000000097072 0.5
Trichomonas vaginalis ankyrin, putative 0.0002 0.000000097072 0.00000074904
Echinococcus granulosus Ankyrin 0.0002 0.000000097072 0.000000097211
Loa Loa (eye worm) hypothetical protein 0.0004 0.0115 0.0125
Brugia malayi coiled-coil like protein 1 0.0015 0.0745 0.0756
Plasmodium falciparum protein kinase, putative 0.0015 0.0745 0.5
Echinococcus multilocularis liprin beta 1 0.0015 0.0745 0.0746
Loa Loa (eye worm) nuclear factor I 0.0005 0.0178 0.0194
Schistosoma mansoni smad1 5 8 and 0.001 0.0446 0.0446
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0446 0.0446
Schistosoma mansoni smad1 5 8 and 0.001 0.0446 0.0446
Echinococcus granulosus poly ADP ribose polymerase 1 0.0024 0.1296 0.1298
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.8617 0.9468
Brugia malayi Smad1 0.001 0.0446 0.0452
Loa Loa (eye worm) hypothetical protein 0.0015 0.0745 0.0817
Schistosoma mansoni Smad4 0.001 0.0446 0.0446
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0024 0.1296 0.1298
Echinococcus granulosus mothers against decapentaplegic 2 0.0004 0.0115 0.0115
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0002 0.000000097072 0.00000074904
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0745 0.575
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0015 0.0745 0.0746
Onchocerca volvulus 0.0015 0.0745 0.0713
Echinococcus multilocularis mothers against decapentaplegic 6 0.0004 0.0115 0.0115
Loa Loa (eye worm) Smad1 0.001 0.0446 0.0488
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0002 0.000000097072 0.00000074904
Entamoeba histolytica zinc finger protein, putative 0.0024 0.1296 0.5
Brugia malayi MH1 domain containing protein 0.001 0.0446 0.0452
Echinococcus multilocularis stromal interaction molecule 1 0.0015 0.0745 0.0746
Loa Loa (eye worm) MH2 domain-containing protein 0.0004 0.0115 0.0125
Brugia malayi MH1 domain containing protein 0.0005 0.0178 0.0181
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0002 0.000000097072 0.00000074904
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0003 0.0001 0.0011
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0024 0.1296 1
Brugia malayi MH2 domain containing protein 0.0004 0.0115 0.0117
Trichomonas vaginalis unc-44 ankyrins, putative 0.0002 0.000000097072 0.00000074904
Loa Loa (eye worm) hypothetical protein 0.0015 0.0745 0.0817
Schistosoma mansoni smad1 5 8 and 0.001 0.0446 0.0446
Echinococcus granulosus liprin alpha 2 0.0015 0.0745 0.0746
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Schistosoma mansoni Smad4 0.0004 0.0115 0.0115
Echinococcus granulosus liprin beta 1 0.0015 0.0745 0.0746
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0015 0.0745 0.0746
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0024 0.1296 0.1423
Echinococcus multilocularis mothers against decapentaplegic 2 0.0004 0.0115 0.0115
Entamoeba histolytica hypothetical protein 0.0024 0.1296 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0446 0.0446
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0002 0.000000097072 0.00000074904
Schistosoma mansoni smad 0.001 0.0446 0.0446
Echinococcus granulosus smad 0.001 0.0446 0.0446
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.1296 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0446 0.0446
Brugia malayi MH2 domain containing protein 0.001 0.0446 0.0452
Brugia malayi hypothetical protein 0.0015 0.0745 0.0756

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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 for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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