Detailed information for compound 1888462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.687 | Formula: C26H31N5O2S2
  • H donors: 0 H acceptors: 3 LogP: 5.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccccc1/N=C/1\SCC(N1C(=O)C1CCN(CC1)c1ncnc2c1c(C)c(s2)C)C
  • InChi: 1S/C26H31N5O2S2/c1-5-33-21-9-7-6-8-20(21)29-26-31(16(2)14-34-26)25(32)19-10-12-30(13-11-19)23-22-17(3)18(4)35-24(22)28-15-27-23/h6-9,15-16,19H,5,10-14H2,1-4H3/b29-26-
  • InChiKey: KFMMPABNHONZQR-WCTVFOPTSA-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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 hypothetical protein 0.0043 0.195 0.195
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4591 0.4591
Brugia malayi TAR-binding protein 0.0076 0.4591 0.4591
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3289 0.3289
Schistosoma mansoni hypothetical protein 0.0043 0.195 0.4247
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2892 0.63
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2892 0.63
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2892 0.2892
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2892 0.63
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2892 0.63
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4591 0.4591
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.195 0.4247
Echinococcus granulosus tar DNA binding protein 0.0076 0.4591 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4591 0.4591
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1767 0.1767
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2892 0.2892
Entamoeba histolytica hypothetical protein 0.0043 0.195 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3289 0.3289
Brugia malayi RNA binding protein 0.0076 0.4591 0.4591
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1767 0.1767
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4591 1
Entamoeba histolytica hypothetical protein 0.0043 0.195 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3289 0.3289
Schistosoma mansoni hypothetical protein 0.0041 0.1767 0.3848
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.195 0.4247
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.195 0.4247
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4591 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3289 0.3289
Loa Loa (eye worm) RNA binding protein 0.0076 0.4591 0.4591
Entamoeba histolytica hypothetical protein 0.0043 0.195 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2892 0.63
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2892 0.63
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2892 0.63
Entamoeba histolytica hypothetical protein 0.0043 0.195 0.5

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 Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 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) 14.1254 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 of TDP-43 Inhibitors. (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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