Detailed information for compound 917288

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.345 | Formula: C15H13F2N3OS
  • H donors: 1 H acceptors: 4 LogP: 4.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(O)nc(nc1C(C)C)SCc1cccc(c1F)F
  • InChi: 1S/C15H13F2N3OS/c1-8(2)13-10(6-18)14(21)20-15(19-13)22-7-9-4-3-5-11(16)12(9)17/h3-5,8H,7H2,1-2H3,(H,19,20,21)
  • InChiKey: XXPYFOCNASVVFD-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 chemokine (C-X-C motif) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei glucose transporter, putative 0.0036 0.0493 0.1246
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0035 0.0469 0.1171
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0493 0.1246
Mycobacterium tuberculosis Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.0022 0.0202 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Plasmodium vivax proline--tRNA ligase, putative 0.0041 0.0589 0.051
Echinococcus granulosus hexokinase 0.0175 0.3372 1
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.0188 0.3649 0.5495
Brugia malayi Hexokinase family protein 0.0175 0.3372 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0493 0.1246
Chlamydia trachomatis lysine--tRNA ligase 0.0026 0.0283 1
Loa Loa (eye worm) sugar transporter 0.0116 0.216 0.6361
Schistosoma mansoni glucose transport protein 0.0116 0.216 0.6315
Trichomonas vaginalis glucose transporter, putative 0.0036 0.0493 0.1973
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0116 0.216 0.6315
Plasmodium falciparum calcium-dependent protein kinase 4 0.0036 0.0484 0.0404
Brugia malayi hexokinase 0.0175 0.3372 1
Schistosoma mansoni glucose transport protein 0.0116 0.216 0.6315
Leishmania major hexokinase, putative 0.0175 0.3372 1
Echinococcus granulosus calcium dependent protein kinase 0.0033 0.0438 0.1078
Mycobacterium ulcerans sugar transporter 0.0016 0.0084 0.2954
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0036 0.0484 0.1328
Onchocerca volvulus 0.0175 0.3372 1
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0036 0.0484 0.0404
Loa Loa (eye worm) hypothetical protein 0.0055 0.0898 0.257
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0493 0.1246
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0036 0.0484 0.1217
Plasmodium falciparum calcium-dependent protein kinase 5 0.0036 0.0484 0.0404
Leishmania major protein kinase, putative 0.0036 0.0484 0.1217
Brugia malayi Cam kinase protein 1 0.0036 0.0484 0.1217
Echinococcus granulosus General substrate transporter 0.01 0.1821 0.5282
Plasmodium falciparum hexokinase 0.0175 0.3372 0.3316
Plasmodium falciparum calcium-dependent protein kinase 3 0.0036 0.0484 0.0404
Brugia malayi Sugar transporter family protein 0.0116 0.216 0.6315
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0036 0.0484 0.0404
Plasmodium falciparum calcium-dependent protein kinase 1 0.0036 0.0484 0.0404
Echinococcus multilocularis hexokinase 0.0175 0.3372 1
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0041 0.0589 0.1537
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0026 0.0283 0.0607
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0036 0.0484 0.1217
Echinococcus granulosus lysyl tRNA synthetase 0.0026 0.0283 0.0607
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0493 0.1973
Trypanosoma brucei hexokinase 0.0175 0.3372 1
Entamoeba histolytica protein kinase, putative 0.0036 0.0484 0.0649
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Schistosoma mansoni hexokinase 0.0175 0.3372 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0469 0.1283
Echinococcus multilocularis lysyl tRNA synthetase 0.0026 0.0283 0.0607
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Trypanosoma brucei glucose transporter, putative 0.0036 0.0493 0.1246
Trypanosoma brucei glucose transporter, putative 0.0036 0.0493 0.1246
Leishmania major hexokinase, putative 0.0175 0.3372 1
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0035 0.0469 0.1171
Onchocerca volvulus 0.0175 0.3372 1
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0035 0.0469 0.1171
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0036 0.0484 0.1217
Treponema pallidum hexokinase (hxk) 0.0175 0.3372 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0898 0.257
Trichomonas vaginalis CAMK family protein kinase 0.0036 0.0484 0.1927
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.0188 0.3649 0.3595
Echinococcus multilocularis hexokinase 0.0175 0.3372 1
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0041 0.0589 0.1537
Plasmodium vivax hexose transporter 0.0116 0.216 0.2094
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0116 0.216 0.6315
Schistosoma mansoni hypothetical protein 0.0116 0.216 0.6315
Trypanosoma brucei hexokinase 0.0175 0.3372 1
Toxoplasma gondii protein kinase, putative 0.0328 0.6571 1
Echinococcus multilocularis hexokinase 0.0175 0.3372 1
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0026 0.0283 0.3046
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0026 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Loa Loa (eye worm) hypothetical protein 0.0119 0.2219 0.6537
Echinococcus multilocularis hexokinase type 2 0.0175 0.3372 1
Trypanosoma brucei hexokinase, putative 0.0175 0.3372 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0116 0.216 0.3201
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Plasmodium vivax hexokinase, putative 0.0175 0.3372 0.3316
Loa Loa (eye worm) hexokinase 0.0054 0.0867 0.2477
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0116 0.216 0.6315
Leishmania major lysyl-tRNA synthetase, putative 0.0026 0.0283 0.0607
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0493 0.1973
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0493 0.1246
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0035 0.0469 0.0601
Schistosoma mansoni lysyl-tRNA synthetase 0.0026 0.0283 0.0607
Entamoeba histolytica protein kinase, putative 0.0036 0.0484 0.0649
Loa Loa (eye worm) hexokinase 0.0175 0.3372 1
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0041 0.0589 0.1537
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0041 0.0589 0.1537
Plasmodium falciparum protein kinase 7 0.0328 0.6571 0.6542
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0036 0.0484 0.1217
Brugia malayi hexokinase type II 0.0055 0.0898 0.2475
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0026 0.0283 0.0961
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0035 0.0469 0.1171
Trypanosoma cruzi hexose transporter, putative 0.002 0.0154 0.0212
Toxoplasma gondii hexokinase 0.0175 0.3372 0.5069
Loa Loa (eye worm) sugar transporter 0.0016 0.0084 0.0127
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.0041 0.0589 0.0779
Trypanosoma brucei glucose transporter 2A 0.0036 0.0493 0.1246
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0036 0.0484 0.1217
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Trypanosoma brucei glucose transporter, putative 0.0036 0.0493 0.1246
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0036 0.0484 0.1217
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0036 0.0484 0.0404
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0035 0.0469 0.1855
Leishmania major glucose transporter, lmgt3 0.0036 0.0493 0.1246
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0493 0.1973
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0493 0.1973
Leishmania major glucose transporter, lmgt1 0.0036 0.0493 0.1246
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0036 0.0484 0.1217
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0036 0.0484 0.1217
Echinococcus granulosus hexokinase 0.0175 0.3372 1
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0036 0.0484 0.0617
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0026 0.0283 0.0607
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0493 0.1973
Giardia lamblia Prolyl-tRNA synthetase 0.0035 0.0469 1
Echinococcus granulosus hexokinase type 2 0.0175 0.3372 1
Trypanosoma brucei glucose transporter, putative 0.0036 0.0493 0.1246
Schistosoma mansoni serine/threonine protein kinase 0.0036 0.0484 0.1217
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0035 0.0469 1
Onchocerca volvulus Hexokinase homolog 0.011 0.202 0.5889
Mycobacterium ulcerans integral membrane transport protein 0.0016 0.0084 0.2954
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0116 0.216 0.6315
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0036 0.0484 0.0617
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0023 0.0217 0.0641
Schistosoma mansoni glucose transport protein 0.0116 0.216 0.6315
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0026 0.0283 1
Brugia malayi Hexokinase family protein 0.0054 0.0867 0.2381
Loa Loa (eye worm) hypothetical protein 0.0035 0.0469 0.1283
Toxoplasma gondii lysine-tRNA ligase 0.0026 0.0283 0.0308
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0116 0.216 0.6315
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0493 0.1246
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0493 0.1246
Trichomonas vaginalis glucose transporter, putative 0.0036 0.0493 0.1973
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0036 0.0484 0.1217
Trypanosoma cruzi hexokinase, putative 0.0175 0.3372 1
Plasmodium falciparum calcium-dependent protein kinase 2 0.0036 0.0484 0.0404
Plasmodium falciparum lysine--tRNA ligase 0.0026 0.0283 0.0201
Loa Loa (eye worm) major facilitator superfamily transporter 0.0016 0.0084 0.0127
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0036 0.0484 0.0617
Mycobacterium tuberculosis Lysyl-tRNA synthetase 2 LysX 0.0022 0.0202 1
Echinococcus multilocularis calcium dependent protein kinase 0.0033 0.0438 0.1078
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0035 0.0469 0.1171
Plasmodium falciparum proline--tRNA ligase 0.0041 0.0589 0.051
Schistosoma mansoni protein kinase 0.0036 0.0484 0.1217
Mycobacterium ulcerans fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT 0.0016 0.0084 0.2954
Trypanosoma cruzi hexose transporter 0.0036 0.0493 0.1246
Plasmodium vivax CDK-related protein kinase 6, putative 0.0493 1 1
Loa Loa (eye worm) major facilitator superfamily transporter 0.0016 0.0084 0.0127
Entamoeba histolytica hexokinase 2 0.0175 0.3372 1
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.0041 0.0589 0.1537
Loa Loa (eye worm) hexokinase 0.0175 0.3372 1
Echinococcus multilocularis General substrate transporter 0.01 0.1821 0.5282
Brugia malayi Hexokinase family protein 0.011 0.202 0.5889
Echinococcus granulosus hexokinase 0.0175 0.3372 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Trichomonas vaginalis conserved hypothetical protein 0.0116 0.216 1
Trypanosoma brucei glucose transporter, putative 0.0036 0.0493 0.1246
Trypanosoma cruzi hexokinase, putative 0.0175 0.3372 1
Entamoeba histolytica hexokinase 1 0.0175 0.3372 1
Trypanosoma brucei glucose transporter, putative 0.0036 0.0493 0.1246
Plasmodium vivax calcium-dependent protein kinase, putative 0.0036 0.0484 0.0404
Trypanosoma brucei glucose transporter, putative 0.0036 0.0493 0.1246
Schistosoma mansoni protein kinase 0.0036 0.0484 0.1217
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Trypanosoma brucei glucose transporter 1E 0.0036 0.0493 0.1246
Plasmodium vivax lysine--tRNA ligase, putative 0.0026 0.0283 0.0201
Giardia lamblia Lysyl-tRNA synthetase 0.0026 0.0283 0.5182
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0116 0.216 0.6315
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0035 0.0469 0.1171
Loa Loa (eye worm) hexokinase 0.011 0.202 0.5941
Mycobacterium ulcerans sugar-transport integral membrane protein SugI 0.0016 0.0084 0.2954
Plasmodium falciparum mitogen-activated protein kinase 2 0.0188 0.3649 0.3595
Onchocerca volvulus 0.011 0.202 0.5889
Onchocerca volvulus 0.0175 0.3372 1
Leishmania major glucose transporter, lmgt2 0.0036 0.0493 0.1246
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0116 0.216 0.6315
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0036 0.0484 0.1328
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0116 0.216 0.6315
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0036 0.0484 0.1217
Leishmania major glucose transporter/membrane transporter D2, putative 0.0036 0.0493 0.1246
Plasmodium falciparum hexose transporter 0.0116 0.216 0.2094
Loa Loa (eye worm) hypothetical protein 0.0026 0.0283 0.0726
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0016 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0484 0.1328
Loa Loa (eye worm) hypothetical protein 0.0028 0.0333 0.0875
Loa Loa (eye worm) hexokinase type II 0.0175 0.3372 1
Schistosoma mansoni protein kinase 0.0036 0.0484 0.1217
Loa Loa (eye worm) hypothetical protein 0.0016 0.0084 0.0127
Schistosoma mansoni lysyl-tRNA synthetase 0.0026 0.0283 0.0607
Brugia malayi lysyl-tRNA synthetase 0.0026 0.0283 0.0607

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.9 uM Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay ChEMBL. 24974342
Inhibition (functional) > 50 % Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes at 10 uM by SPA based [35S]GTPgammaS binding assay ChEMBL. 24974342

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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