Detailed information for compound 1491174

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.551 | Formula: C24H25N5O4S
  • H donors: 4 H acceptors: 5 LogP: 2.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2c([nH]1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)C(=O)NCC(c1ccccc1)N(C)C
  • InChi: 1S/C24H25N5O4S/c1-29(2)22(16-6-4-3-5-7-16)15-25-23(30)17-8-10-18(11-9-17)28-34(32,33)19-12-13-20-21(14-19)27-24(31)26-20/h3-14,22,28H,15H2,1-2H3,(H,25,30)(H2,26,27,31)
  • InChiKey: WFRDPVULDZOQDH-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 GNAS complex locus Starlite/ChEMBL No references
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
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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0027 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0191 0.2151
Echinococcus multilocularis acetylcholinesterase 0.0159 0.0887 1
Brugia malayi Carboxylesterase family protein 0.0159 0.0887 0.5648
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.1515 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0191 0.071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0191 0.071
Trichomonas vaginalis spcc417.12 protein, putative 0.0027 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0159 0.0887 0.5648
Plasmodium vivax cytochrome b 0.0427 0.2686 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0159 0.0887 0.5648
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0191 0.2151
Toxoplasma gondii cytochrome b 0.0427 0.2686 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.0887 0.5648
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0191 0.071
Echinococcus granulosus cytochrome B 0.0427 0.2686 1
Echinococcus granulosus acetylcholinesterase 0.0159 0.0887 0.3302
Loa Loa (eye worm) cytochrome b 0.0261 0.157 1
Brugia malayi Carboxylesterase family protein 0.0159 0.0887 0.5648
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0191 0.1215
Brugia malayi MH2 domain containing protein 0.0144 0.0788 0.502
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0788 0.502
Schistosoma mansoni cytochrome b 0.0427 0.2686 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0191 0.1215
Schistosoma mansoni cytochrome b 0.0261 0.157 0.5846
Brugia malayi cytochrome b 0.0261 0.157 1
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB 0.1515 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.0887 0.5648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0191 0.071
Echinococcus granulosus carboxylesterase 5A 0.0159 0.0887 0.3302
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0159 0.0887 0.3302
Echinococcus multilocularis acetylcholinesterase 0.0159 0.0887 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0788 0.502
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0427 0.2686 0.5
Onchocerca volvulus 0.1515 1 1
Echinococcus granulosus acetylcholinesterase 0.0159 0.0887 0.3302
Toxoplasma gondii apocytochrome b, putative 0.0427 0.2686 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0191 0.071
Echinococcus multilocularis carboxylesterase 5A 0.0159 0.0887 1
Plasmodium falciparum cytochrome b 0.0427 0.2686 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 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) 13.1154 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) 17.7828 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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