Detailed information for compound 1853380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.843 | Formula: C19H17ClN8O3
  • H donors: 1 H acceptors: 7 LogP: 1.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC[C@@H](C(=O)Nc1cnc(cn1)C)Oc1ncnc2c1cnn2c1ncccc1Cl
  • InChi: 1S/C19H17ClN8O3/c1-11-6-23-15(8-22-11)27-18(29)14(9-30-2)31-19-12-7-26-28(16(12)24-10-25-19)17-13(20)4-3-5-21-17/h3-8,10,14H,9H2,1-2H3,(H,23,27,29)/t14-/m0/s1
  • InChiKey: WECXHJZMTNQKBK-AWEZNQCLSA-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus 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 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 GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi 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
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus 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
Plasmodium knowlesi 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
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
Loa Loa (eye worm) hexokinase type II 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
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 1 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
Leishmania mexicana 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
Babesia bovis 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
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 cruzi 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
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 Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana 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
Leishmania donovani hexokinase, putative 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
Treponema pallidum hexokinase (hxk) 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
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 Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, 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
Toxoplasma gondii 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
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania braziliensis 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
Trypanosoma brucei hexokinase, putative 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
Entamoeba histolytica hexokinase 2 Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
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 infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
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
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
Plasmodium berghei 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
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
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0052 0.4032 0.5436
Loa Loa (eye worm) hypothetical protein 0.0031 0.1427 0.0799
Trypanosoma cruzi hexokinase, putative 0.0096 0.924 0.5
Loa Loa (eye worm) hexokinase type II 0.0096 0.924 1
Brugia malayi hexokinase type II 0.0031 0.1427 0.0113
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0057 0.463 0.6242
Onchocerca volvulus 0.006 0.4971 0.2082
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0054 0.4229 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0057 0.463 0.6242
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0054 0.4229 0.5702
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0057 0.463 0.481
Loa Loa (eye worm) hypothetical protein 0.0031 0.1427 0.0799
Echinococcus multilocularis hexokinase 0.0096 0.924 0.5
Entamoeba histolytica hexokinase 1 0.0096 0.924 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0039 0.2372 0.1623
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0054 0.4229 0.4065
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0081 0.7417 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0057 0.463 0.6242
Echinococcus granulosus hexokinase type 2 0.0096 0.924 0.5
Trypanosoma brucei hexokinase 0.0096 0.924 0.5
Entamoeba histolytica hexokinase 2 0.0096 0.924 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0044 0.297 0.172
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0044 0.3055 0.4119
Brugia malayi hexokinase 0.0096 0.924 0.9123
Loa Loa (eye worm) hexokinase 0.0096 0.924 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0054 0.4229 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0044 0.297 0.172
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0035 0.1965 0.1127
Echinococcus multilocularis hexokinase 0.0096 0.924 0.5
Onchocerca volvulus 0.0094 0.9002 0.9285
Mycobacterium ulcerans thioesterase 0.0045 0.3155 0.2064
Mycobacterium tuberculosis Probable thioesterase TesA 0.0045 0.3155 0.4254
Mycobacterium ulcerans polyketide synthase Pks13 0.0081 0.7417 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0044 0.297 0.172
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0054 0.4229 0.5702
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0052 0.4032 0.5436
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0057 0.463 0.481
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0051 0.3806 0.3601
Brugia malayi AMP-binding enzyme family protein 0.0051 0.3806 0.2856
Echinococcus granulosus hexokinase 0.0096 0.924 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0081 0.7417 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.8611 0.926
Brugia malayi Hexokinase family protein 0.0096 0.924 0.9123
Mycobacterium leprae Probable polyketide synthase Pks1 0.0057 0.463 0.481
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0051 0.3806 0.5131
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0045 0.3155 0.2064
Toxoplasma gondii type I fatty acid synthase, putative 0.0057 0.463 0.4376
Echinococcus granulosus hexokinase 0.0096 0.924 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0039 0.2414 0.3255
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0054 0.4229 0.5702
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0031 0.1448 0.1953
Mycobacterium ulcerans Type I modular polyketide synthase 0.0054 0.4229 0.4065
Trypanosoma cruzi hexokinase, putative 0.0096 0.924 0.5
Leishmania major hexokinase, putative 0.0096 0.924 0.5
Echinococcus multilocularis hexokinase 0.0096 0.924 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0081 0.7417 1
Schistosoma mansoni hexokinase 0.0096 0.924 0.5
Onchocerca volvulus Hexokinase homolog 0.006 0.4971 0.2082
Toxoplasma gondii hexokinase 0.0096 0.924 1
Loa Loa (eye worm) hypothetical protein 0.003 0.1395 0.0762
Brugia malayi Hexokinase family protein 0.006 0.4971 0.42
Trypanosoma brucei hexokinase, putative 0.0096 0.924 0.5
Onchocerca volvulus 0.0096 0.924 0.971
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0057 0.463 0.481
Echinococcus granulosus hexokinase 0.0096 0.924 0.5
Plasmodium falciparum hexokinase 0.0096 0.924 0.5
Mycobacterium ulcerans thioesterase TesA 0.0045 0.3155 0.2064
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0054 0.4229 0.4065
Leishmania major hexokinase, putative 0.0096 0.924 0.5
Loa Loa (eye worm) fatty acid synthase 0.0053 0.4143 0.3998
Onchocerca volvulus 0.0096 0.924 0.971
Trypanosoma brucei hexokinase 0.0096 0.924 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0098 0.9402 1
Loa Loa (eye worm) hexokinase 0.0096 0.924 1
Mycobacterium ulcerans polyketide synthase 0.0054 0.4229 0.4065
Echinococcus multilocularis hexokinase type 2 0.0096 0.924 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0022 0.0391 0.0527
Loa Loa (eye worm) hexokinase 0.003 0.1329 0.0684
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0054 0.4229 0.3345
Mycobacterium ulcerans polyketide synthase 0.0057 0.463 0.481
Loa Loa (eye worm) hypothetical protein 0.0066 0.5598 0.5711
Treponema pallidum hexokinase (hxk) 0.0096 0.924 0.5
Plasmodium vivax hexokinase, putative 0.0096 0.924 0.5
Onchocerca volvulus 0.0096 0.924 0.971
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0057 0.463 0.481
Loa Loa (eye worm) hexokinase 0.006 0.4971 0.4973
Mycobacterium ulcerans Type I modular polyketide synthase 0.0054 0.4229 0.4065

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 5.3 Activity at glucokinase (unknown origin) ChEMBL. No reference
IC50 (binding) > 4.1 Inhibition of human ERG LITERATURE. 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

No literature references available for this target.

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