Detailed information for compound 1976860

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.691 | Formula: C22H30N4O7S3
  • H donors: 2 H acceptors: 7 LogP: 0.9 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(S(=O)(=O)C)c1sc2c(n1)cc(cc2)C1=CCN(CC1)C(=O)OC(C)(C)C)NCCS(=O)(=O)N
  • InChi: 1S/C22H30N4O7S3/c1-22(2,3)33-21(28)26-10-7-14(8-11-26)15-5-6-17-16(13-15)25-20(34-17)18(35(4,29)30)19(27)24-9-12-36(23,31)32/h5-7,13,18H,8-12H2,1-4H3,(H,24,27)(H2,23,31,32)
  • InChiKey: OSYKDXVDGRZEOL-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
Homo sapiens lipase, endothelial Starlite/ChEMBL No references
Homo sapiens lipase, hepatic Starlite/ChEMBL No 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
Trypanosoma cruzi beta tubulin, putative 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Giardia lamblia Beta tubulin 0.0158 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0158 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0158 0.5 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0158 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0158 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0158 0.5 0.5
Loa Loa (eye worm) BEN-1 protein 0.0158 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0158 0.5 0.5
Entamoeba histolytica tubulin family protein 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Plasmodium falciparum tubulin beta chain 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0158 0.5 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0158 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0158 0.5 0.5
Trichomonas vaginalis tubulin, putative 0.0158 0.5 0.5
Echinococcus multilocularis beta tubulin 0.0158 0.5 0.5
Plasmodium vivax tubulin beta chain, putative 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Trypanosoma brucei beta tubulin 0.0158 0.5 0.5
Toxoplasma gondii beta-tubulin, putative 0.0158 0.5 0.5
Echinococcus granulosus tubulin subunit beta 0.0158 0.5 0.5
Loa Loa (eye worm) tubulin beta chain 0.0158 0.5 0.5
Echinococcus granulosus beta tubulin 0.0158 0.5 0.5
Loa Loa (eye worm) BEN-1 protein 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Echinococcus granulosus tubulin beta 1 chain 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Trypanosoma brucei beta tubulin 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0158 0.5 0.5
Giardia lamblia Beta tubulin 0.0158 0.5 0.5
Trypanosoma brucei beta tubulin 0.0158 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0158 0.5 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.0158 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0158 0.5 0.5
Echinococcus granulosus beta tubulin 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Echinococcus granulosus tubulin beta 4A class IVa 0.0158 0.5 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0158 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Trypanosoma brucei beta tubulin 0.0158 0.5 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0158 0.5 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0158 0.5 0.5
Echinococcus multilocularis tubulin subunit beta 0.0158 0.5 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.0158 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0158 0.5 0.5
Toxoplasma gondii beta tubulin 0.0158 0.5 0.5
Brugia malayi beta-tubulin, identical 0.0158 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0158 0.5 0.5
Leishmania major beta tubulin 0.0158 0.5 0.5
Giardia lamblia Beta tubulin 0.0158 0.5 0.5
Echinococcus multilocularis beta tubulin 0.0158 0.5 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0158 0.5 0.5
Entamoeba histolytica tubulin family protein 0.0158 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0158 0.5 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0158 0.5 0.5
Loa Loa (eye worm) beta-tubulin 0.0158 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.1 nM Biological Assay BINDINGDB. No reference
IC50 (binding) = 36.5 nM BindingDB_Patents: Biological Assay. Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound. ChEMBL. No reference

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

No literature references available for this target.

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