Detailed information for compound 1874255

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 250.274 | Formula: C11H10N2O3S
  • H donors: 3 H acceptors: 4 LogP: 1.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1ccc(cc1O)O)\Cc1cscn1
  • InChi: 1S/C11H10N2O3S/c14-8-1-2-9(11(15)4-8)10(13-16)3-7-5-17-6-12-7/h1-2,4-6,14-16H,3H2/b13-10+
  • InChiKey: HJSWDPMDSPLRJI-JLHYYAGUSA-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
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota 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) GTP-binding regulatory protein Gs alpha-S chain 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 GTP-binding regulatory protein Gs alpha-S chain, putative 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
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
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
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
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0128 0.2791 0.2791
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0717 0.0717
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0128 0.2791 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.003 0 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0128 0.2791 0.2791
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.038 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0717 0.0717
Entamoeba histolytica hypothetical protein, conserved 0.003 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.003 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.003 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.003 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.003 0 0.5
Mycobacterium tuberculosis Probable peptidase 0.003 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0128 0.2791 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.003 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0128 0.2791 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.003 0 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.003 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0128 0.2791 0.2791
Brugia malayi hypothetical protein 0.0098 0.193 0.193
Entamoeba histolytica prolyl oligopeptidase family protein 0.003 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0717 0.0717
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0128 0.2791 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0128 0.2791 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.038 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0717 0.0717
Loa Loa (eye worm) prolyl oligopeptidase 0.038 1 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.003 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0717 0.0717
Plasmodium falciparum peptidase, putative 0.003 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.038 1 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.003 0 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0128 0.2791 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.003 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0717 0.0717
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.038 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0128 0.2791 0.2791
Entamoeba histolytica prolyl oligopeptidase family protein 0.003 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0717 0.0717
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0717 0.0717
Loa Loa (eye worm) hypothetical protein 0.0098 0.193 0.193
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.003 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0717 0.0717

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 7.3753 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) 7.9433 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) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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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