Detailed information for compound 1830749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.624 | Formula: C28H37N5O4
  • H donors: 5 H acceptors: 4 LogP: 1.38 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)Cc1ccccc1)CC1CCCCC1
  • InChi: 1S/C28H37N5O4/c29-26(30)22-13-11-21(12-14-22)17-32-27(36)24(16-20-9-5-2-6-10-20)33-28(37)23(31-18-25(34)35)15-19-7-3-1-4-8-19/h2,5-6,9-14,19,23-24,31H,1,3-4,7-8,15-18H2,(H3,29,30)(H,32,36)(H,33,37)(H,34,35)/t23-,24+/m1/s1
  • InChiKey: NQOZAZOXRQVRQX-RPWUZVMVSA-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 coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens protein C (inactivator of coagulation factors Va and VIIIa) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_136757 All targets in OG5_136757
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
Toxoplasma gondii PAN domain-containing protein 0.0356 0.3386 0.5
Echinococcus multilocularis sodium channel protein 0.0839 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0109 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0839 1 0.5
Toxoplasma gondii PAN domain-containing protein 0.0356 0.3386 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0839 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.67 uM Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis ChEMBL. 24418773
IC50 (binding) = 6.1 uM Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis ChEMBL. 24418773
Ki (binding) = 0.2 uM Competitive inhibition of human APC using S-2366 as substrate ChEMBL. 24418773
Ki (binding) = 3 uM Competitive inhibition of human thrombin using S-2366 as substrate ChEMBL. 24418773

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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