Detailed information for compound 1070379

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.589 | Formula: C26H27N5O4S
  • H donors: 0 H acceptors: 5 LogP: 2.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1N(CCS(=O)(=O)N(C1C)Cc1ccc(cc1)c1ccccc1)Cc1nnn(c1)Cc1ccco1
  • InChi: 1S/C26H27N5O4S/c1-20-26(32)29(17-24-18-30(28-27-24)19-25-8-5-14-35-25)13-15-36(33,34)31(20)16-21-9-11-23(12-10-21)22-6-3-2-4-7-22/h2-12,14,18,20H,13,15-17,19H2,1H3
  • InChiKey: ZNDVDSLFWZYCNH-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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein 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
Brugia malayi MH2 domain containing protein 0.0144 0.4036 1
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0669 0.0669
Echinococcus multilocularis GPCR, family 2 0.0019 0.0277 0.0277
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0415 0.1027
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1513 0.375
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0487 1
Plasmodium falciparum importin beta, putative 0.0032 0.0669 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0669 1
Schistosoma mansoni hypothetical protein 0.0019 0.0277 0.0277
Brugia malayi Importin beta-1 subunit 0.0032 0.0669 0.1658
Schistosoma mansoni hypothetical protein 0.0041 0.0941 0.0941
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1513 0.375
Loa Loa (eye worm) hypothetical protein 0.0019 0.0277 0.0277
Schistosoma mansoni hypothetical protein 0.0019 0.0277 0.0277
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1364 0.338
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2003 0.2003
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.0415 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0669 0.0669
Brugia malayi RNA, U transporter 1 0.0091 0.2447 0.6064
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0487 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2003 0.2003
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0277 0.0277
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0487 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1364 0.1364
Schistosoma mansoni hypothetical protein 0.0019 0.0277 0.0277
Schistosoma mansoni importin beta-1 0.0032 0.0669 0.0669
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0415 0.0415
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0277 0.0277
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0277 0.0277
Echinococcus granulosus importin subunit beta 1 0.0032 0.0669 0.0669
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4036 0.4036
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2003 0.2003
Echinococcus granulosus GPCR family 2 0.0019 0.0277 0.0277
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0277 0.0277
Plasmodium vivax importin-beta 2, putative 0.0032 0.0669 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1364 0.1364
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2003 0.2003
Echinococcus granulosus tar DNA binding protein 0.0076 0.2003 0.2003
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0277 0.0687
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0277 0.0277
Schistosoma mansoni ran 0.0024 0.0415 0.0415
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0487 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1364 0.1364
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0669 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2003 0.2003
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0941 0.2332
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0669 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1513 0.1513
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2003 0.2003
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1364 0.1364
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1364 0.1364
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2003 0.4963
Loa Loa (eye worm) hypothetical protein 0.0041 0.0941 0.0941
Schistosoma mansoni hypothetical protein 0.0019 0.0277 0.0277
Leishmania major importin beta-1 subunit, putative 0.0026 0.0487 1
Brugia malayi TAR-binding protein 0.0076 0.2003 0.4963
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4036 0.4036
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0277 0.0687
Brugia malayi RNA binding protein 0.0076 0.2003 0.4963
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0415 0.0415
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0415 0.0415
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2003 0.2003
Entamoeba histolytica hypothetical protein 0.0026 0.0487 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1364 0.1364
Schistosoma mansoni ran 0.0024 0.0415 0.0415
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1364 0.1364
Loa Loa (eye worm) RNA binding protein 0.0076 0.2003 0.2003
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1364 0.1364
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2003 0.2003
Loa Loa (eye worm) hypothetical protein 0.006 0.1513 0.1513

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 19.9526 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) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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