Detailed information for compound 106047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.521 | Formula: C21H27N3O6S
  • H donors: 4 H acceptors: 5 LogP: 1.67 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)OC)CCCNC(=O)CCc1ccccc1
  • InChi: 1S/C21H27N3O6S/c1-30-17-10-12-18(13-11-17)31(28,29)24-19(21(26)23-27)8-5-15-22-20(25)14-9-16-6-3-2-4-7-16/h2-4,6-7,10-13,19,24,27H,5,8-9,14-15H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1
  • InChiKey: OOMRFUSBLXXQCU-LJQANCHMSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tolloid-like 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Bone morphogenetic protein 1 homolog precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) AStacin protease Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus granulosus Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Tolloid-like protein 2 precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Iroquois-class homeodomain protein IRX-1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus multilocularis Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum IPR000859,CUB,domain-containing Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum ko:K09608 tolloid-like protein 1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) bone morphogenetic protein 1b Get druggable targets OG5_130155 All targets in OG5_130155

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) bone morphogenetic protein 1b 0.0056 0.0135 0.0135
Echinococcus granulosus Tolloid protein 1 0.0056 0.0135 0.0129
Echinococcus granulosus vesicular acetylcholine transporter 0.2945 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0018 0.0006 0.5
Brugia malayi Fibulin-1 precursor 0.0018 0.0006 0.0006
Toxoplasma gondii calcium binding egf domain-containing protein 0.0018 0.0006 0.5
Leishmania major C-8 sterol isomerase-like protein 0.2309 0.7827 0.5
Loa Loa (eye worm) hypothetical protein 0.118 0.3974 0.3974
Loa Loa (eye worm) hypothetical protein 0.0023 0.0022 0.0022
Loa Loa (eye worm) AStacin protease 0.0035 0.0064 0.0064
Echinococcus multilocularis Tolloid protein 1 0.0056 0.0135 0.0129
Trypanosoma brucei C-8 sterol isomerase, putative 0.2309 0.7827 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.2945 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.2945 1 1
Loa Loa (eye worm) hypothetical protein 0.2309 0.7827 0.7827
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2309 0.7827 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.2945 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0127 0.0127
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0018 0.0006 0.0006
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0056 0.0135 0.0135
Brugia malayi ERG2 and Sigma1 receptor like protein 0.2309 0.7827 0.7827
Loa Loa (eye worm) hypothetical protein 0.0018 0.0006 0.0006
Schistosoma mansoni vesicular acetylcholine transporter 0.2945 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0018 0.0006 0.0006

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.97 uM Inhibitory activity against procollagen C-Proteinase (PCP). ChEMBL. 11514144
IC50 (binding) = 0.97 uM Inhibitory activity against procollagen C-Proteinase (PCP). ChEMBL. 11514144

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.