Detailed information for compound 1934544

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.567 | Formula: C24H27N5O5S
  • H donors: 1 H acceptors: 5 LogP: 1.84 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CC(=O)N1Cc2c(C1)cc(cc2)S(=O)(=O)Nc1cnn(n1)C1CCCOC1
  • InChi: 1S/C24H27N5O5S/c1-33-21-6-2-4-17(10-21)11-24(30)28-14-18-7-8-22(12-19(18)15-28)35(31,32)27-23-13-25-29(26-23)20-5-3-9-34-16-20/h2,4,6-8,10,12-13,20H,3,5,9,11,14-16H2,1H3,(H,26,27)
  • InChiKey: YWLMZNHPPMZFAA-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 mannosyl (beta-1,4-)-glycoprotein beta-1,4-N-acetylglucosaminyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130586 All targets in OG5_130586

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
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.5163 1
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.5163 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0182 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.5163 1
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.5163 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0182 1 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0182 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.5163 1
Loa Loa (eye worm) hypothetical protein 0.0182 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.5163 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0182 1 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.5163 1
Trichomonas vaginalis conserved hypothetical protein 0.0133 0.5163 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0182 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) < 8 microL/min/mg Intrinsic clearance in human liver microsomes ChEMBL. 26258602
IC50 (binding) = 6.1 Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of DGAT1 inhibitor PF-04620110 and DGAT2 inhibitor PF-06424439 ChEMBL. 26258602
IC50 (binding) = 7.1 Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition ChEMBL. 26258602
IC50 (binding) = 72 nM Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition ChEMBL. 26258602
IC50 (binding) = 760 nM Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of DGAT1 inhibitor PF-04620110 and DGAT2 inhibitor PF-06424439 ChEMBL. 26258602

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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