Detailed information for compound 922422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.547 | Formula: C26H25F3N2O6S
  • H donors: 1 H acceptors: 5 LogP: 4.82 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN(S(=O)(=O)c1ccc2c(c1)CCC(O2)(C)C)Cc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
  • InChi: 1S/C26H25F3N2O6S/c1-25(2)12-11-18-13-21(8-9-22(18)37-25)38(34,35)31(16-24(32)33)15-17-3-6-20(7-4-17)36-23-10-5-19(14-30-23)26(27,28)29/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,32,33)
  • InChiKey: SJMLZXITFYDBMT-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 abhydrolase domain containing 6 Starlite/ChEMBL References
Mus musculus diacylglycerol lipase, alpha Starlite/ChEMBL References
Homo sapiens diacylglycerol lipase, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD Get druggable targets OG5_134412 All targets in OG5_134412
Leishmania braziliensis hypothetical protein, conserved 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
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 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
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
Leishmania major hypothetical protein, conserved 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
Onchocerca volvulus 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
Leishmania donovani Lipase (class 3), putative 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
Trichomonas vaginalis lipase containing protein, putative 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
Loa Loa (eye worm) lipase Get druggable targets OG5_129115 All targets in OG5_129115
Mycobacterium tuberculosis 4,9-DHSA hydrolase Get druggable targets OG5_134412 All targets in OG5_134412
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum epoxide hydrolase 1 abhydrolase domain containing 6 337 aa 275 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0082 0.1028 0.1098
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1028 0.1561
Schistosoma mansoni hypothetical protein 0.0062 0.0603 0.0842
Loa Loa (eye worm) blistered cuticle protein 3 0.0082 0.1028 0.1561
Schistosoma mansoni lipoxygenase 0.026 0.4787 0.6691
Brugia malayi hypothetical protein 0.0062 0.0603 0.0915
Loa Loa (eye worm) hypothetical protein 0.005 0.0342 0.052
Plasmodium vivax multidomain scavenger receptor, putative 0.0062 0.0603 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0062 0.0603 0.0842
Echinococcus granulosus tumor protein p63 0.0341 0.6495 0.9078
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1028 0.1561
Echinococcus multilocularis tumor protein p63 0.0341 0.6495 0.9078
Loa Loa (eye worm) lipase 0.0346 0.6585 1
Trichomonas vaginalis lipase containing protein, putative 0.0346 0.6585 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0372 0.7155 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0603 0.0915
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1028 0.1561
Loa Loa (eye worm) animal heme peroxidase 0.0082 0.1028 0.1561
Onchocerca volvulus Peroxidasin homolog 0.0082 0.1028 0.1098
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0342 0.0479
Trypanosoma brucei lipase domain protein, putative 0.0346 0.6585 0.5
Onchocerca volvulus 0.0062 0.0603 0.0417
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Onchocerca volvulus Dual oxidase homolog 0.0082 0.1028 0.1098
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0372 0.7155 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Onchocerca volvulus Chorion peroxidase homolog 0.0082 0.1028 0.1098
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Trypanosoma cruzi hypothetical protein, conserved 0.0346 0.6585 0.5
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0346 0.6585 0.9203
Onchocerca volvulus Peroxidasin homolog 0.0082 0.1028 0.1098
Echinococcus granulosus lipoxygenase domain containing protein 0.0062 0.0603 0.0842
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Schistosoma mansoni loxhd1 0.0062 0.0603 0.0842
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1028 0.1561
Echinococcus multilocularis peroxidasin 0.0082 0.1028 0.1437
Echinococcus multilocularis lipoxygenase domain containing protein 0.0062 0.0603 0.0842
Onchocerca volvulus 0.0082 0.1028 0.1098
Schistosoma mansoni polycystin 1-related 0.0062 0.0603 0.0842
Loa Loa (eye worm) doublecortin family protein 0.0062 0.0603 0.0915
Schistosoma mansoni peroxidasin 0.0082 0.1028 0.1437
Brugia malayi hypothetical protein 0.0062 0.0603 0.0915
Loa Loa (eye worm) animal heme peroxidase 0.0082 0.1028 0.1561
Trypanosoma brucei lipase domain protein, putative 0.0346 0.6585 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0603 0.0915
Brugia malayi Lipase family protein 0.0346 0.6585 1
Trypanosoma cruzi hypothetical protein, conserved 0.0346 0.6585 0.5
Onchocerca volvulus 0.0062 0.0603 0.0417
Plasmodium falciparum LCCL domain-containing protein 0.0062 0.0603 0.5
Schistosoma mansoni rab6-interacting 0.0062 0.0603 0.0842
Brugia malayi Peroxidasin 0.0082 0.1028 0.1561
Echinococcus multilocularis RUN 0.0062 0.0603 0.0842
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Schistosoma mansoni peroxidasin 0.0082 0.1028 0.1437
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Loa Loa (eye worm) animal heme peroxidase 0.0082 0.1028 0.1561
Leishmania major hypothetical protein, conserved 0.0346 0.6585 0.5
Echinococcus multilocularis Polycystic kidney disease protein 0.0062 0.0603 0.0842
Schistosoma mansoni lipoxygenase 0.0372 0.7155 1
Onchocerca volvulus Peroxidase homolog 0.0082 0.1028 0.1098
Onchocerca volvulus 0.0346 0.6585 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0062 0.0603 0.0842
Brugia malayi Animal haem peroxidase family protein 0.0082 0.1028 0.1561
Onchocerca volvulus 0.0082 0.1028 0.1098
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Echinococcus granulosus Polycystic kidney disease protein 0.0062 0.0603 0.0842
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Onchocerca volvulus Peroxidase homolog 0.0082 0.1028 0.1098
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0346 0.6585 0.9203
Brugia malayi hypothetical protein 0.0082 0.1028 0.1561
Loa Loa (eye worm) animal heme peroxidase 0.0082 0.1028 0.1561
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0499 0.9828 0.5
Schistosoma mansoni rab6-interacting 0.0062 0.0603 0.0842
Trichomonas vaginalis lipase containing protein, putative 0.0346 0.6585 1
Brugia malayi Blistered cuticle protein 3 0.0082 0.1028 0.1561
Loa Loa (eye worm) hypothetical protein 0.0082 0.1028 0.1561
Echinococcus granulosus RUN 0.0062 0.0603 0.0842
Brugia malayi Doublecortin family protein 0.0062 0.0603 0.0915
Echinococcus granulosus peroxidasin 0.0082 0.1028 0.1437

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 65 nM Inhibition of human DAGLalpha expressed in HEK293T cell membranes ChEMBL. 24988361
IC50 (binding) = 743 nM Inhibition of MB064 labeling of DAGLalpha in mouse brain homogenates by activity based protein profiling assay ChEMBL. 24988361
Inhibition (binding) Inhibition of TAMRA-FP labeling of ABHD6 in mouse brain homogenates at 20 uM by activity based protein profiling assay ChEMBL. 24988361
Inhibition (binding) Inhibition of MB064 labeling of DAGLalpha in mouse brain homogenates by activity based protein profiling assay ChEMBL. 24988361
Inhibition (binding) Inhibition of TAMRA-FP labeling of DAGLalpha in mouse brain homogenates by activity based protein profiling assay ChEMBL. 24988361
Inhibition (binding) Inhibition of human ABHD6 expressed in HEK293T cell membranes assessed as reduction in glycerol production using 2-arachidonoyl glycerol substrate ChEMBL. 24988361
Ki (binding) = 2.7 uM Inhibition of human ABHD6 expressed in HEK293T cell membranes assessed as reduction in glycerol production using 2-arachidonoyl glycerol substrate ChEMBL. 24988361

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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