Detailed information for compound 2110449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 555.049 | Formula: C25H21Cl2F2NO5S
  • H donors: 1 H acceptors: 4 LogP: 6.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN(S(=O)(=O)c1ccc(cc1)OC(F)F)C1(CCC1)c1ccc(cc1)c1ccc(cc1Cl)Cl
  • InChi: InChI=1S/C25H21Cl2F2NO5S/c26-18-6-11-21(22(27)14-18)16-2-4-17(5-3-16)25(12-1-13-25)30(15-23(31)32)36(33,34)20-9-7-19(8-10-20)35-24(28)29/h2-11,14,24H,1,12-13,15H2,(H,31,32)
  • InChiKey: VHGKQLHJJUPOCF-UHFFFAOYSA-N  

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 diacylglycerol lipase, alpha References
Homo sapiens diacylglycerol lipase, beta References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Onchocerca volvulus Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania major hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Loa Loa (eye worm) lipase Get druggable targets OG5_129115 All targets in OG5_129115
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Brugia malayi Lipase family protein Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei gambiense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania donovani Lipase (class 3), putative Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus granulosus sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115

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
Leishmania major hypothetical protein, conserved 0.0346 0.5 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0346 0.5 0.5
Trypanosoma brucei lipase domain protein, putative 0.0346 0.5 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0346 0.5 0.5
Onchocerca volvulus 0.0346 0.5 0.5
Loa Loa (eye worm) lipase 0.0346 0.5 0.5
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0346 0.5 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0346 0.5 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0346 0.5 0.5
Trypanosoma brucei lipase domain protein, putative 0.0346 0.5 0.5
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0346 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis ChEMBL. 26917221
IC50 (binding) = 88 nM Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cells using DAG as substrate assessed as reduction in intracellular 2-AG level incubated for 20 mins by LC-MS analysis ChEMBL. 26917221
IC50 (binding) = 146 nM Inhibition of DAGLbeta (unknown origin) ChEMBL. 26917221
Inhibition (binding) Inhibition of porcine pancreatic lipase at 30 uM ChEMBL. 26917221
Inhibition (binding) Inhibition of MAGL (unknown origin) at 30 uM ChEMBL. 26917221
Ratio IC50 (binding) = 15 Ratio of IC50 for full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cells assessed as reduction in intracellular 2-AG level to IC50 for full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane ChEMBL. 26917221

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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