Detailed information for compound 337671

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.455 | Formula: C27H20F2N2O5
  • H donors: 2 H acceptors: 4 LogP: 4.68 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(OCc2ccccc2F)cc(c1)OCc1ccccc1F)Nc1ccc(cn1)C(=O)O
  • InChi: 1S/C27H20F2N2O5/c28-23-7-3-1-5-18(23)15-35-21-11-20(26(32)31-25-10-9-17(14-30-25)27(33)34)12-22(13-21)36-16-19-6-2-4-8-24(19)29/h1-14H,15-16H2,(H,33,34)(H,30,31,32)
  • InChiKey: CHDHWRIOEXFMNA-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 glucokinase (hexokinase 4) Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, beta Starlite/ChEMBL No references
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL No references
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) nuclear receptor nhr-7B Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131607 All targets in OG5_131607
Theileria parva hexokinase, putative 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
Leishmania donovani hexokinase, putative 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
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
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog Get druggable targets OG5_131607 All targets in OG5_131607
Trypanosoma congolense hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei 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
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
Trypanosoma brucei 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
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Treponema pallidum hexokinase (hxk) Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major hexokinase, putative 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
Echinococcus multilocularis hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Toxoplasma gondii 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
Cryptosporidium parvum 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 nuclear hormone receptor Get druggable targets OG5_131607 All targets in OG5_131607
Trypanosoma brucei 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
Leishmania braziliensis 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
Plasmodium vivax hexokinase, putative 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 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
Entamoeba histolytica hexokinase 2 Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus 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
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium berghei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum 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
Plasmodium knowlesi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus 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
Onchocerca volvulus 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
Plasmodium yoelii 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
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana 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
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 1 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
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
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RGC/RGC protein kinase 0.0064 0.0248 0.0041
Echinococcus granulosus integrin alpha ps 0.0207 0.1854 0.2372
Schistosoma mansoni integrin alpha-ps 0.0108 0.0739 0.0902
Trypanosoma brucei hexokinase 0.0096 0.0611 0.5
Brugia malayi hypothetical protein 0.0141 0.1119 0.0931
Schistosoma mansoni integrin alpha-ps 0.0207 0.1854 0.2948
Echinococcus granulosus hexokinase 0.0096 0.0611 0.0626
Loa Loa (eye worm) hypothetical protein 0.0349 0.3452 0.3313
Onchocerca volvulus 0.0096 0.0611 0.0481
Echinococcus multilocularis receptor type guanylyl cyclase 0.0064 0.0248 0.0319
Echinococcus multilocularis integrin beta 2 0.0689 0.7286 1
Onchocerca volvulus 0.0088 0.0518 0.037
Entamoeba histolytica hexokinase 2 0.0096 0.0611 0.5
Leishmania major hexokinase, putative 0.0096 0.0611 0.5
Brugia malayi Kelch motif family protein 0.0141 0.1119 0.0931
Brugia malayi nuclear hormone receptor 0.0787 0.8379 0.8345
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0141 0.1119 0.0931
Echinococcus multilocularis integrin alpha ps 0.0207 0.1854 0.2528
Schistosoma mansoni integrin alpha 0.0461 0.4715 0.8202
Echinococcus multilocularis hexokinase 0.0096 0.0611 0.0818
Echinococcus granulosus receptor type guanylyl cyclase 0.0064 0.0248 0.0117
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0349 0.3452 0.3313
Loa Loa (eye worm) hexokinase 0.0096 0.0611 0.0412
Echinococcus multilocularis hexokinase type 2 0.0096 0.0611 0.0818
Schistosoma mansoni integrin beta subunit 0.0548 0.5695 1
Schistosoma mansoni hexokinase 0.0096 0.0611 0.0666
Brugia malayi Receptor family ligand binding region containing protein 0.0064 0.0248 0.0041
Loa Loa (eye worm) hexokinase 0.0096 0.0611 0.0412
Echinococcus granulosus integrin alpha 3 0.0353 0.3505 0.469
Loa Loa (eye worm) hypothetical protein 0.0123 0.091 0.0718
Loa Loa (eye worm) hypothetical protein 0.0099 0.0643 0.0445
Echinococcus granulosus integrin alpha ps 0.0099 0.0643 0.0671
Treponema pallidum hexokinase (hxk) 0.0096 0.0611 0.5
Plasmodium vivax hexokinase, putative 0.0096 0.0611 0.5
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0057 0.0165 0.0205
Onchocerca volvulus 0.0096 0.0611 0.0481
Brugia malayi hexokinase 0.0096 0.0611 0.0412
Loa Loa (eye worm) hypothetical protein 0.0141 0.1119 0.0931
Loa Loa (eye worm) integrin beta-2 0.0931 1 1
Brugia malayi Hexokinase family protein 0.0096 0.0611 0.0412
Loa Loa (eye worm) integrin alpha pat-2 0.0711 0.7525 0.7472
Trypanosoma brucei hexokinase 0.0096 0.0611 0.5
Echinococcus granulosus hexokinase 0.0096 0.0611 0.0626
Trypanosoma cruzi hexokinase, putative 0.0096 0.0611 0.5
Plasmodium falciparum hexokinase 0.0096 0.0611 0.5
Echinococcus multilocularis integrin alpha 3 0.0353 0.3505 0.4799
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0064 0.0248 0.0048
Toxoplasma gondii hexokinase 0.0096 0.0611 0.5
Echinococcus granulosus hexokinase 0.0096 0.0611 0.0626
Echinococcus multilocularis hexokinase 0.0096 0.0611 0.0818
Loa Loa (eye worm) hypothetical protein 0.0254 0.239 0.2229
Schistosoma mansoni hypothetical protein 0.0099 0.0643 0.0725
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0787 0.8379 0.8345
Brugia malayi Trypsin family protein 0.0123 0.091 0.0718
Loa Loa (eye worm) hypothetical protein 0.0066 0.0266 0.006
Trypanosoma brucei hexokinase, putative 0.0096 0.0611 0.5
Onchocerca volvulus 0.0096 0.0611 0.0481
Loa Loa (eye worm) hypothetical protein 0.0769 0.8185 0.8147
Loa Loa (eye worm) hypothetical protein 0.0108 0.0739 0.0543
Onchocerca volvulus 0.0123 0.091 0.0838
Loa Loa (eye worm) RGC/RGC protein kinase 0.0064 0.0248 0.0041
Loa Loa (eye worm) hypothetical protein 0.0362 0.3601 0.3465
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0806 0.8597 1
Echinococcus multilocularis integrin alpha ps 0.0099 0.0643 0.0863
Loa Loa (eye worm) hexokinase type II 0.0096 0.0611 0.0412
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.091 0.1217
Echinococcus granulosus integrin beta 2 0.0689 0.7286 1
Mycobacterium ulcerans adenylylate/guanylate cyclase 0.0042 0 0.5
Entamoeba histolytica hexokinase 1 0.0096 0.0611 0.5
Echinococcus multilocularis hexokinase 0.0096 0.0611 0.0818
Trypanosoma cruzi hexokinase, putative 0.0096 0.0611 0.5
Leishmania major hexokinase, putative 0.0096 0.0611 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.091 0.1217
Echinococcus granulosus hexokinase type 2 0.0096 0.0611 0.0626
Loa Loa (eye worm) hypothetical protein 0.0123 0.091 0.0718
Brugia malayi Integrin alpha pat-2 precursor 0.0461 0.4715 0.4604
Echinococcus multilocularis integrin alpha ps 0.0207 0.1854 0.2528

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.09 uM Potency in Glucokinase activation assay ChEMBL. 15808477
EC50 (binding) = 0.09 uM Potency in Glucokinase activation assay ChEMBL. 15808477
IC50 (ADMET) = 0.007 uM Inhibition of RAR beta (unknown origin) ChEMBL. No reference
IC50 (ADMET) = 0.0111 uM Inhibition of RAR alpha (unknown origin) ChEMBL. No reference
IC50 (ADMET) = 1.2 uM Inhibition of RAR gamma (unknown origin) 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

1 literature reference was collected for this gene.

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