Detailed information for compound 1603900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.491 | Formula: C23H20F2N4O4S
  • H donors: 4 H acceptors: 5 LogP: 3.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)c(ccc2O)C(=O)NCCc1ccc(cc1)NS(=O)(=O)C
  • InChi: 1S/C23H20F2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
  • InChiKey: KWPUTHKODDYGAB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycogen synthase kinase 3 beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888

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
Onchocerca volvulus Fatty acid synthase homolog 0.0775 0.9418 1
Leishmania major hypothetical protein, conserved 0.0129 0 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0346 0.3157 0.4188
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0244 0.1676 0.224
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0457 0.4773 0.6376
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0457 0.4773 0.6357
Mycobacterium leprae Polyketide synthase Pks13 0.0642 0.7486 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0642 0.7486 1
Brugia malayi AMP-binding enzyme family protein 0.0132 0.0039 0.0039
Brugia malayi AMP-binding enzyme family protein 0.0402 0.3971 0.3971
Mycobacterium tuberculosis Probable thioesterase TesA 0.0358 0.3337 0.4459
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0457 0.4773 0.6357
Mycobacterium leprae Probable polyketide synthase Pks1 0.0457 0.4773 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0284 0.2258 0.2981
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.043 0.4383 0.5856
Mycobacterium ulcerans Type I modular polyketide synthase 0.043 0.4383 0.5834
Toxoplasma gondii type I fatty acid synthase, putative 0.0306 0.2576 0.3708
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0417 0.4191 0.5599
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.043 0.4383 0.5834
Onchocerca volvulus 0.0748 0.9028 0.9285
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0642 0.7486 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0457 0.4773 0.6376
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0457 0.4773 0.6376
Mycobacterium ulcerans fatty acid synthase Fas 0.0135 0.0081 0.0056
Mycobacterium ulcerans thioesterase TesA 0.0358 0.3337 0.443
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0279 0.218 0.2574
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0358 0.3337 0.4398
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.043 0.4383 0.5856
Loa Loa (eye worm) hypothetical protein 0.0241 0.1625 0.0823
Mycobacterium ulcerans polyketide synthase 0.0457 0.4773 0.6357
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.043 0.4383 0.5856
Loa Loa (eye worm) hypothetical protein 0.0722 0.8648 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0457 0.4773 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0457 0.4773 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.043 0.4383 0.5834
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0642 0.7486 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.043 0.4383 0.4383
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0174 0.0647 0.0864
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0402 0.3971 0.3889
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.043 0.4383 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0346 0.3157 0.4188
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0284 0.2258 0.2941
Giardia lamblia Methyltransferase like 2 0.0129 0 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0132 0.0039 0.0052
Mycobacterium ulcerans Type I modular polyketide synthase 0.043 0.4383 0.5834
Schistosoma mansoni methyltransferase-related 0.0129 0 0.5
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0135 0.0081 0.0108
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0417 0.4191 0.5599
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0352 0.324 0.4329
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0457 0.4773 0.6337
Loa Loa (eye worm) fatty acid synthase 0.0424 0.43 0.4318
Trichomonas vaginalis conserved hypothetical protein 0.0129 0 0.5
Mycobacterium ulcerans polyketide synthase 0.043 0.4383 0.5834
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0148 0.0267 0.0356
Mycobacterium ulcerans thioesterase 0.0358 0.3337 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0309 0.2616 0.3495
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0346 0.3157 0.4155
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0402 0.3971 0.5305
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.043 0.4383 0.581
Mycobacterium ulcerans polyketide synthase Pks9 0.0284 0.2258 0.2981

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of CDK1 assessed as residual activity at 5 uM ChEMBL. 22325951
Activity (binding) = -0.58 % Inhibition of GSK3-beta assessed as residual activity at 5 uM ChEMBL. 22325951
Activity (binding) = 49.2 % Inhibition of CDK4 assessed as residual activity at 5 uM ChEMBL. 22325951
Activity (binding) = 73.4 % Inhibition of ERK1 assessed as residual activity at 5 uM ChEMBL. 22325951
Activity (binding) = 91.4 % Inhibition of ERK2 assessed as residual activity at 5 uM ChEMBL. 22325951
Activity (binding) = 93.1 % Inhibition of IKK-beta assessed as residual activity at 5 uM ChEMBL. 22325951
Activity (binding) = 114 % Inhibition of KDR assessed as residual activity at 5 uM ChEMBL. 22325951
EC50 (binding) = 0.013 uM Inhibition of GSK3-beta in human RD cells assessed as glycogen synthase activation measured after 24 hrs under serum starving condition ChEMBL. 22325951
EC50 (binding) = 0.58 uM Inhibition of GSK3-beta in human RD cells ChEMBL. 22325951

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.