Detailed information for compound 1880012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.599 | Formula: C27H28N4O6S
  • H donors: 1 H acceptors: 5 LogP: 2.86 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCOCn1ccc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C
  • InChi: 1S/C27H28N4O6S/c1-19-5-4-11-28-26(19)20-15-21(27(32)29-25-10-12-31(30-25)18-36-14-13-35-2)17-23(16-20)37-22-6-8-24(9-7-22)38(3,33)34/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,30,32)
  • InChiKey: YREXUDMRKQYWKW-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 glucokinase (hexokinase 4) Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Neospora caninum cDNA FLJ57348, highly similar to Homo sapiens hexokinase domain containing 1 (HKDC1), mRNA, related Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase type II Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma congolense hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium parvum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 1 Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium vivax hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania braziliensis hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium berghei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 2 Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania donovani hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Toxoplasma gondii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Treponema pallidum hexokinase (hxk) Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma japonicum ko:K00844 hexokinase [EC2.7.1.1], putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hexokinase family protein glucokinase (hexokinase 4) 465 aa 470 aa 30.0 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Tolloid protein 1 0.0169 0.135 0.1931
Trypanosoma cruzi hypothetical protein, conserved 0.0341 0.6992 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0198 0.2294 0.2294
Brugia malayi SEA domain containing protein 0.0383 0.8398 0.8398
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0227 0.3255 0.3877
Leishmania major hypothetical protein, conserved 0.0341 0.6992 0.5
Brugia malayi Protein kinase domain containing protein 0.0341 0.6992 0.6992
Echinococcus granulosus Tolloid protein 1 0.0169 0.135 0.1931
Loa Loa (eye worm) hypothetical protein 0.0341 0.6992 0.6992
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0341 0.6992 0.5
Onchocerca volvulus 0.0383 0.8398 0.7921
Echinococcus granulosus tissue type plasminogen activator 0.0341 0.6992 1
Toxoplasma gondii kringle domain-containing protein 0.0341 0.6992 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.135 0.135
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0169 0.135 0.135
Loa Loa (eye worm) DOMON domain-containing protein 0.0383 0.8398 0.8398
Schistosoma mansoni hypothetical protein 0.0341 0.6992 0.8326
Onchocerca volvulus 0.0341 0.6992 0.6097
Echinococcus multilocularis tissue type plasminogen activator 0.0341 0.6992 1
Loa Loa (eye worm) hypothetical protein 0.0239 0.3644 0.3644
Onchocerca volvulus 0.0383 0.8398 0.7921
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0198 0.2294 0.2294
Loa Loa (eye worm) hypothetical protein 0.0198 0.2294 0.2294
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0157 0.0961 0.1145
Schistosoma mansoni hypothetical protein 0.0383 0.8398 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0341 0.6992 0.5
Onchocerca volvulus 0.0383 0.8398 0.7921
Loa Loa (eye worm) hypothetical protein 0.0432 1 1
Onchocerca volvulus 0.0383 0.8398 0.7921
Brugia malayi Kringle domain containing protein 0.0341 0.6992 0.6992
Loa Loa (eye worm) hypothetical protein 0.0383 0.8398 0.8398
Loa Loa (eye worm) TK/ROR protein kinase 0.0341 0.6992 0.6992
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0169 0.135 0.1607
Onchocerca volvulus 0.0432 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Induction of CYP3A4 in human liver microsomes up to 25 to 50 uM ChEMBL. 24588963
Activity (functional) = 32.3 % Antidiabetic activity in glucose-treated C57BL/J6 db/db mouse assessed as reduction of glucose AUC at 50 mg/kg, po preincubated for 30 mins followed by glucose challenge measured after 30 to 180 mins by oral glucose tolerance test relative to control ChEMBL. 24588963
EC50 (binding) = 0.315 uM Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry ChEMBL. 24588963
IC50 (ADMET) = 5.2 uM Inhibition of CYP2C9 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Time dependent inhibition of CYP2B6 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Time dependent inhibition of CYP1A2 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Inhibition of CYP1A2 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Inhibition of CYP2B6 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Inhibition of CYP2D6 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Inhibition of CYP2C19 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Inhibition of CYP2C8 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Time dependent inhibition of CYP2C19 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Time dependent inhibition of CYP2D6 in human liver microsomes ChEMBL. 24588963
Inhibition (ADMET) Time dependent inhibition of CYP2C8 in human liver microsomes ChEMBL. 24588963
S50 (binding) = 2.33 mM Activity of recombinant human pancreatic glucokinase assessed as glucose half-maximal saturation concentration ChEMBL. 24588963
Stabilty (ADMET) > 60 % Metabolic stability in human liver microsomes assessed as compound remaining after 1 hr relative to control ChEMBL. 24588963
Vmax (binding) = 150 % Activity of recombinant human pancreatic glucokinase assessed as glucose half-maximal activity ChEMBL. 24588963

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.