Detailed information for compound 1549627

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.974 | Formula: C26H22ClNO6S
  • H donors: 1 H acceptors: 4 LogP: 5.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)S(=O)(=O)N1[C@@H](CC=C([C@@H]1c1ccc(cc1)Cl)C(=O)O)c1ccc2c(c1)OCO2
  • InChi: 1S/C26H22ClNO6S/c1-16-2-9-20(10-3-16)35(31,32)28-22(18-6-13-23-24(14-18)34-15-33-23)12-11-21(26(29)30)25(28)17-4-7-19(27)8-5-17/h2-11,13-14,22,25H,12,15H2,1H3,(H,29,30)/t22-,25-/m0/s1
  • InChiKey: NTXFUOVIRZWCOG-DHLKQENFSA-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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
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
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
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0181 0.8082 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.014 0.5681 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0181 0.8082 0.8082
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0711 0.0711
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0181 0.8082 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.014 0.5681 0.6742
Loa Loa (eye worm) hypothetical protein 0.014 0.5681 0.5681
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0064 0.1207 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1002 0.1002
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.1558 0.0784
Loa Loa (eye worm) hypothetical protein 0.006 0.1002 0.1002
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0181 0.8082 1
Echinococcus multilocularis prolyl endopeptidase 0.014 0.5681 0.6742
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.1558 0.0784
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1002 0.1002
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0181 0.8082 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.1558 0.0784
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.1558 0.1149
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.1558 0.0784
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1002 0.1002
Brugia malayi prolyl oligopeptidase family protein 0.0181 0.8082 0.8082
Brugia malayi sulfakinin receptor protein 0.0214 1 1
Brugia malayi prolyl oligopeptidase family protein 0.014 0.5681 0.5681
Trypanosoma cruzi prolyl endopeptidase 0.014 0.5681 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.1558 0.1149
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.014 0.5681 0.6742
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0064 0.1207 0.5
Trypanosoma brucei prolyl endopeptidase 0.014 0.5681 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.1558 0.0784
Echinococcus granulosus prolyl endopeptidase 0.014 0.5681 0.6742
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.1558 0.1149
Brugia malayi prolyl oligopeptidase family protein 0.007 0.1558 0.1558
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0113 0.4123 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0711 0.0711
Toxoplasma gondii prolyl endopeptidase 0.014 0.5681 1

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
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 9.285 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

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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