Detailed information for compound 1704813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.459 | Formula: C18H23N3O3S
  • H donors: 1 H acceptors: 3 LogP: 1.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)C1CSC2(N1C(=O)CC2)C)C)Nc1ccc(cc1)C
  • InChi: 1S/C18H23N3O3S/c1-12-4-6-13(7-5-12)19-15(22)10-20(3)17(24)14-11-25-18(2)9-8-16(23)21(14)18/h4-7,14H,8-11H2,1-3H3,(H,19,22)
  • InChiKey: QYTVFCCYTKKHHN-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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
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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Loa Loa (eye worm) hypothetical protein 0.0249 0.2037 0.2037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0224 0.1099
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0249 0.2037 0.3376
Brugia malayi Serotonin receptor 0.0458 0.399 0.411
Chlamydia trachomatis protoporphyrinogen oxidase 0.0083 0.0484 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0083 0.0484 0.5
Loa Loa (eye worm) hypothetical protein 0.0249 0.2037 0.2037
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0619 0.5493 1
Echinococcus granulosus hypothetical protein 0.0684 0.6099 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0536 0.4718 1
Loa Loa (eye worm) hypothetical protein 0.107 0.9708 0.9708
Brugia malayi hypothetical protein 0.0083 0.0484 0.0498
Onchocerca volvulus CoRest homolog 0.1102 1 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0083 0.0484 0.5
Plasmodium vivax hypothetical protein, conserved 0.0083 0.0484 1
Toxoplasma gondii histone lysine-specific demethylase 0.0083 0.0484 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0224 0.0367
Schistosoma mansoni amine oxidase 0.0083 0.0484 0.2374
Echinococcus multilocularis protoporphyrinogen oxidase 0.0083 0.0484 0.0801
Brugia malayi Myb-like DNA-binding domain containing protein 0.107 0.9708 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0083 0.0484 0.2374
Loa Loa (eye worm) hypothetical protein 0.0083 0.0484 0.0484
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0083 0.0484 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0083 0.0484 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0224 0.0371
Echinococcus multilocularis conserved hypothetical protein 0.0677 0.6033 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0224 0.0371
Loa Loa (eye worm) hypothetical protein 0.0101 0.0648 0.0648
Plasmodium vivax hypothetical protein, conserved 0.0083 0.0484 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0224 0.0367
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.0484 0.0793
Brugia malayi SWIRM domain containing protein 0.0267 0.2202 0.2268
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0083 0.0484 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.2202 0.2202
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0224 0.1099
Brugia malayi amine oxidase, flavin-containing family protein 0.0101 0.0648 0.0668
Schistosoma mansoni amine oxidase 0.0083 0.0484 0.2374
Loa Loa (eye worm) hypothetical protein 0.0083 0.0484 0.0484
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0224 0.0231
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0083 0.0484 0.5
Onchocerca volvulus 0.0267 0.2202 0.2202
Trypanosoma cruzi UDP-galactopyranose mutase 0.0083 0.0484 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0224 0.1099
Leishmania major UDP-galactopyranose mutase 0.0083 0.0484 0.5
Echinococcus multilocularis 0.0083 0.0484 0.0801
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0619 0.5493 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0249 0.2037 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0083 0.0484 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0224 0.0224
Schistosoma mansoni zinc finger protein 0.0031 0 0.0001
Echinococcus granulosus lysine specific histone demethylase 1A 0.0249 0.2037 0.334
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0083 0.0484 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 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

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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