Detailed information for compound 275894

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.582 | Formula: C21H24N6O6S2
  • H donors: 5 H acceptors: 6 LogP: 3.56 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N/N=C(\NCCc1c[nH]c2c1cccc2)/S
  • InChi: 1S/C21H24N6O6S2/c28-20(29)6-3-10-24-35(32,33)15-7-8-18(19(12-15)27(30)31)25-26-21(34)22-11-9-14-13-23-17-5-2-1-4-16(14)17/h1-2,4-5,7-8,12-13,23-25H,3,6,9-11H2,(H,28,29)(H2,22,26,34)
  • InChiKey: FMVXDYWABZQNQT-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
Mus musculus cholecystokinin B receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0627 0.8599 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0378 0.4462 0.2651
Trichomonas vaginalis conserved hypothetical protein 0.0711 1 0.5
Mycobacterium leprae Probable transmembrane transport protein 0.0313 0.3372 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.2858 0.3323
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0282 0.2858 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.2858 0.3323
Plasmodium falciparum carbonic anhydrase 0.0111 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.0235 0.208 0.728
Loa Loa (eye worm) hypothetical protein 0.0208 0.1631 0.1897
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0282 0.2858 0.3323
Schistosoma mansoni neprilysin-2 (M13 family) 0.0142 0.0529 0.1851
Brugia malayi Angiotensin-converting enzyme family protein 0.0627 0.8599 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1713 0.1992
Onchocerca volvulus 0.0271 0.2672 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1713 0.1992
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0142 0.0529 0.1851
Brugia malayi Peptidase family M13 containing protein 0.0282 0.2858 0.3323
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0142 0.0529 0.1851
Trypanosoma brucei carbonic anhydrase-like protein 0.0235 0.208 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0711 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0208 0.1631 0.1897
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0235 0.208 0.5
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0142 0.0529 0.1851
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0235 0.208 0.2419
Leishmania major carbonic anhydrase-like protein 0.0235 0.208 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0235 0.208 0.2419
Loa Loa (eye worm) peptidase family M13 containing protein 0.0208 0.1631 0.1897
Loa Loa (eye worm) hypothetical protein 0.0213 0.1713 0.1992
Loa Loa (eye worm) carbonic anhydrase 3 0.0235 0.208 0.2419
Loa Loa (eye worm) peptidase family M13 containing protein 0.0208 0.1631 0.1897
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0645 0.891 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.1631 0.1897
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0235 0.208 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.0486 0.0565
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0235 0.208 0.2419
Loa Loa (eye worm) hypothetical protein 0.0208 0.1631 0.1897
Echinococcus granulosus endothelin converting enzyme 1 0.0282 0.2858 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0235 0.208 0.728
Onchocerca volvulus Putative sulfate transporter 0.0271 0.2672 1
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0313 0.3372 0.085
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0235 0.208 0.728
Toxoplasma gondii peptidase family M13 protein 0.0282 0.2858 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1713 0.1992
Echinococcus multilocularis carbonic anhydrase II 0.0235 0.208 0.728
Loa Loa (eye worm) hypothetical protein 0.0282 0.2858 0.3323
Echinococcus multilocularis endothelin converting enzyme 1 0.0282 0.2858 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1713 0.1992
Loa Loa (eye worm) hypothetical protein 0.0213 0.1713 0.1992
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0142 0.0529 0.1851

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 uM In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]-Tyr(SO3H)27]-CCK-8 binding assay ChEMBL. 11266174
IC50 (binding) = 11 uM In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]-Tyr(SO3H)27]-CCK-8 binding assay ChEMBL. 11266174
IC50 (binding) > 100 uM In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]-BK binding assay ChEMBL. 11266174
IC50 (binding) > 100 uM In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]-BK binding assay ChEMBL. 11266174

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

1 literature reference was collected for this gene.

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