Detailed information for compound 1994910

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.526 | Formula: C20H19N5O4S2
  • H donors: 2 H acceptors: 6 LogP: 3.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)c1ccccc1Nc1nc2n(n1)cccc2Nc1ccccc1S(=O)(=O)C
  • InChi: 1S/C20H19N5O4S2/c1-30(26,27)17-11-5-3-8-14(17)21-16-10-7-13-25-19(16)23-20(24-25)22-15-9-4-6-12-18(15)31(2,28)29/h3-13,21H,1-2H3,(H,22,24)
  • InChiKey: MIUHSYGUAWKOPS-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 protein tyrosine kinase 2 Starlite/ChEMBL No references
Homo sapiens Janus kinase 2 Starlite/ChEMBL No references
Homo sapiens Janus kinase 3 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) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513
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
Schistosoma mansoni hypothetical protein 0.0022 0.0365 0.0354
Plasmodium vivax hypothetical protein, conserved 0.0051 0.1215 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0022 0.0365 0.0354
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0051 0.1215 0.1308
Onchocerca volvulus 0.027 0.7779 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0181 0.5126 0.4797
Schistosoma mansoni importin beta-1 0.0023 0.0404 0.0398
Brugia malayi TAR-binding protein 0.0097 0.2616 0.2884
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0344 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0012 0.0049 0.0054
Schistosoma mansoni tar DNA-binding protein 0.0097 0.2616 0.288
Schistosoma mansoni lamin 0.0019 0.0258 0.0235
Loa Loa (eye worm) hypothetical protein 0.0023 0.0404 0.0445
Trypanosoma brucei importin beta-1 subunit, putative 0.0023 0.0404 0.0189
Echinococcus granulosus intermediate filament protein 0.0019 0.0258 0.0235
Onchocerca volvulus 0.0034 0.072 0.0868
Loa Loa (eye worm) hypothetical protein 0.0051 0.1215 0.1339
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.1467 0.1276
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0039 0.0862 0.0912
Loa Loa (eye worm) hypothetical protein 0.0051 0.1215 0.1339
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0237 0.6798 0.7493
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0039 0.0862 0.0912
Brugia malayi SH2 domain containing protein 0.0012 0.0049 0.0054
Onchocerca volvulus 0.0051 0.1215 0.1508
Entamoeba histolytica hypothetical protein 0.0026 0.0471 1
Schistosoma mansoni hypothetical protein 0.0022 0.0365 0.0354
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0163 0.4576 0.4455
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0862 0.0912
Brugia malayi RNA recognition motif domain containing protein 0.0097 0.2616 0.2884
Loa Loa (eye worm) hypothetical protein 0.0034 0.072 0.0793
Loa Loa (eye worm) hypothetical protein 0.002 0.0315 0.0348
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0019 0.0271 0.007
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.025 0.7194 0.7929
Trichomonas vaginalis importin beta-1, putative 0.0019 0.0271 0.007
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Brugia malayi SH2 domain containing protein 0.0012 0.0049 0.0054
Brugia malayi beta-lactamase family protein 0.0051 0.1215 0.1339
Echinococcus multilocularis musashi 0.0019 0.0258 0.0235
Schistosoma mansoni tyrosine kinase 0.0309 0.8965 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0051 0.1215 0.1339
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0315 0.5234
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0163 0.4576 0.4455
Echinococcus multilocularis lamin dm0 0.0019 0.0258 0.0235
Brugia malayi Calcitonin receptor-like protein seb-1 0.007 0.1797 0.198
Brugia malayi Protein kinase domain containing protein 0.0313 0.9073 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.072 0.0752
Trichomonas vaginalis esterase, putative 0.0051 0.1215 0.1318
Brugia malayi Protein kinase domain containing protein 0.0012 0.0049 0.0054
Brugia malayi Importin beta-1 subunit 0.0023 0.0404 0.0445
Leishmania major hypothetical protein, conserved 0.002 0.0315 0.0099
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0344 1 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0017 0.0218 0.0241
Schistosoma mansoni lamin 0.0019 0.0258 0.0235
Loa Loa (eye worm) hypothetical protein 0.0051 0.1215 0.1339
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0048 0.115 0.0952
Brugia malayi hypothetical protein 0.002 0.0315 0.0348
Toxoplasma gondii ABC1 family protein 0.0051 0.1215 0.8707
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0022 0.0365 0.0402
Brugia malayi hypothetical protein 0.0013 0.0098 0.0108
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0026 0.0471 0.0474
Brugia malayi Protein kinase domain containing protein 0.0012 0.0049 0.0054
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0017 0.0218 0.5
Echinococcus multilocularis snurportin 1 0.025 0.7194 0.8014
Entamoeba histolytica hypothetical protein 0.0019 0.0271 0.5261
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0097 0.2616 0.2884
Echinococcus multilocularis beta LACTamase domain containing family member 0.0051 0.1215 0.1308
Schistosoma mansoni hypothetical protein 0.0022 0.0365 0.0354
Onchocerca volvulus 0.0051 0.1215 0.1508
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.072 0.0752
Schistosoma mansoni tar DNA-binding protein 0.0097 0.2616 0.288
Loa Loa (eye worm) TK/FAK protein kinase 0.0313 0.9073 1
Leishmania major hypothetical protein, conserved 0.0051 0.1215 0.1019
Brugia malayi intermediate filament protein 0.0019 0.0258 0.0285
Trypanosoma cruzi importin beta-1 subunit, putative 0.0019 0.0271 0.0054
Brugia malayi beta-lactamase family protein 0.0051 0.1215 0.1339
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0022 0.0365 0.0354
Schistosoma mansoni intermediate filament proteins 0.0019 0.0258 0.0235
Trypanosoma brucei importin beta-1 subunit, putative 0.0023 0.0404 0.0189
Brugia malayi hypothetical protein 0.0012 0.0049 0.0054
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0039 0.0862 0.0912
Brugia malayi Protein kinase domain containing protein 0.0012 0.0049 0.0054
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.072 0.0752
Echinococcus granulosus lamin dm0 0.0019 0.0258 0.0235
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0.1215 0.1019
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0051 0.1215 0.1308
Brugia malayi Pre-SET motif family protein 0.0237 0.6798 0.7493
Loa Loa (eye worm) pigment dispersing factor receptor c 0.007 0.1797 0.198
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0323 0.9368 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0017 0.0218 0.019
Loa Loa (eye worm) hypothetical protein 0.0051 0.1215 0.1339
Brugia malayi RNA binding protein 0.0097 0.2616 0.2884
Echinococcus granulosus importin subunit beta 1 0.0023 0.0404 0.0398
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0017 0.0218 0.0241
Echinococcus granulosus tar DNA binding protein 0.0097 0.2616 0.288
Loa Loa (eye worm) hypothetical protein 0.0019 0.0258 0.0285
Entamoeba histolytica hypothetical protein 0.0026 0.0471 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.115 0.0952
Trichomonas vaginalis set domain proteins, putative 0.027 0.7779 1
Echinococcus granulosus lamin 0.0019 0.0258 0.0235
Trichomonas vaginalis D-aminoacylase, putative 0.0051 0.1215 0.1318
Schistosoma mansoni transcription factor LCR-F1 0.0026 0.0471 0.0474
Schistosoma mansoni tyrosine kinase 0.0012 0.0049 0.000000047818
Brugia malayi protein-tyrosine kinase 0.0012 0.0049 0.0054
Mycobacterium ulcerans hypothetical protein 0.0181 0.5126 1
Schistosoma mansoni ran 0.0017 0.0218 0.019
Echinococcus granulosus tyrosine protein kinase shark 0.0012 0.0049 0.000000047818
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0.1215 0.1019
Trichomonas vaginalis penicillin-binding protein, putative 0.0051 0.1215 0.1318
Loa Loa (eye worm) TK protein kinase 0.0012 0.0049 0.0054
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Trichomonas vaginalis penicillin-binding protein, putative 0.0051 0.1215 0.1318
Brugia malayi beta-lactamase 0.0051 0.1215 0.1339
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.072 0.0752
Brugia malayi Intermediate filament tail domain containing protein 0.0019 0.0258 0.0285
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0022 0.0365 0.0354
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0315 0.5234
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0022 0.0365 0.0354
Loa Loa (eye worm) hypothetical protein 0.0012 0.0049 0.0054
Onchocerca volvulus 0.0019 0.0258 0.0271
Mycobacterium leprae Probable lipase LipE 0.0051 0.1215 0.5
Loa Loa (eye worm) beta-lactamase 0.0051 0.1215 0.1339
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Echinococcus multilocularis lamin 0.0019 0.0258 0.0235
Echinococcus multilocularis protein tyrosine kinase 0.0309 0.8965 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0682 0.071
Loa Loa (eye worm) TAR-binding protein 0.0097 0.2616 0.2884
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0315 0.0099
Plasmodium vivax SET domain protein, putative 0.0034 0.072 0.5031
Toxoplasma gondii LsmAD domain-containing protein 0.002 0.0315 0.0847
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0163 0.4576 0.4455
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Schistosoma mansoni ran 0.0017 0.0218 0.019
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0315 0.0099
Onchocerca volvulus 0.0051 0.1215 0.1508
Plasmodium vivax importin-beta 2, putative 0.0023 0.0404 0.186
Echinococcus granulosus beta LACTamase domain containing family member 0.0051 0.1215 0.1308
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.072 0.0752
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.072 0.0752
Brugia malayi RNA, U transporter 1 0.0067 0.1698 0.1871
Trypanosoma brucei hypothetical protein, conserved 0.0051 0.1215 0.1019
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.072 0.0752
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0039 0.0862 0.0912
Loa Loa (eye worm) hypothetical protein 0.0048 0.1134 0.125
Toxoplasma gondii HEAT repeat-containing protein 0.0023 0.0404 0.1619
Loa Loa (eye worm) latrophilin receptor protein 2 0.0022 0.0365 0.0402
Trichomonas vaginalis D-aminoacylase, putative 0.0051 0.1215 0.1318
Brugia malayi Pre-SET motif family protein 0.0034 0.072 0.0793
Trichomonas vaginalis D-aminoacylase, putative 0.0051 0.1215 0.1318
Brugia malayi hypothetical protein 0.0026 0.0471 0.0519
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.115 0.0952
Loa Loa (eye worm) hypothetical protein 0.0051 0.1215 0.1339
Schistosoma mansoni hypothetical protein 0.025 0.7194 0.8014
Schistosoma mansoni hypothetical protein 0.0048 0.1134 0.1217
Brugia malayi Protein kinase domain containing protein 0.0012 0.0049 0.0054
Loa Loa (eye worm) TK/ABL protein kinase 0.0012 0.0049 0.0054
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0019 0.0271 0.007
Echinococcus granulosus GPCR family 2 0.0022 0.0365 0.0354
Toxoplasma gondii hypothetical protein 0.0055 0.1363 1
Mycobacterium leprae conserved hypothetical protein 0.0051 0.1215 0.5
Schistosoma mansoni tar DNA-binding protein 0.0097 0.2616 0.288
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0017 0.0218 0.019
Entamoeba histolytica hypothetical protein 0.0026 0.0471 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.007 0.1797 0.198
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Leishmania major importin beta-1 subunit, putative 0.0019 0.0271 0.0054
Schistosoma mansoni hypothetical protein 0.0022 0.0365 0.0354
Loa Loa (eye worm) hypothetical protein 0.007 0.1797 0.198
Echinococcus granulosus snurportin 1 0.025 0.7194 0.8014
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0344 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0051 0.1215 0.1339
Schistosoma mansoni tar DNA-binding protein 0.0097 0.2616 0.288
Brugia malayi Latrophilin receptor protein 2 0.0022 0.0365 0.0402
Echinococcus multilocularis tar DNA binding protein 0.0097 0.2616 0.288
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.072 0.4381
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0026 0.0471 0.0474
Schistosoma mansoni hypothetical protein 0.0026 0.0471 0.0474
Plasmodium falciparum importin beta, putative 0.0023 0.0404 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0862 0.0912
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0019 0.0258 0.0285
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0039 0.0862 0.095
Loa Loa (eye worm) SRC-1 0.0012 0.0049 0.0054
Loa Loa (eye worm) hypothetical protein 0.0051 0.1215 0.1339
Echinococcus multilocularis GPCR, family 2 0.0022 0.0365 0.0354
Entamoeba histolytica hypothetical protein 0.0026 0.0471 1
Echinococcus multilocularis importin subunit beta 1 0.0023 0.0404 0.0398
Loa Loa (eye worm) intermediate filament protein 0.0019 0.0258 0.0285
Loa Loa (eye worm) hypothetical protein 0.0018 0.0248 0.0274
Onchocerca volvulus 0.0019 0.0258 0.0271
Brugia malayi SRC-1 0.0012 0.0049 0.0054
Entamoeba histolytica Ran family GTPase 0.0017 0.0218 0.4016
Brugia malayi Protein kinase domain containing protein 0.0012 0.0049 0.0054
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Trypanosoma brucei PAB1-binding protein , putative 0.002 0.0315 0.0099
Loa Loa (eye worm) hypothetical protein 0.0022 0.0365 0.0402
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0039 0.0862 0.095
Schistosoma mansoni tar DNA-binding protein 0.0097 0.2616 0.288
Plasmodium vivax ataxin-2 like protein, putative 0.002 0.0315 0.0973
Brugia malayi latrophilin 2 splice variant baaae 0.0048 0.1134 0.125
Echinococcus granulosus protein tyrosine kinase 0.0309 0.8965 1
Loa Loa (eye worm) RNA binding protein 0.0097 0.2616 0.2884
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0862 0.0912
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0048 0.115 0.0952
Echinococcus multilocularis tyrosine protein kinase shark 0.0012 0.0049 0.000000047818
Loa Loa (eye worm) TK/FER protein kinase 0.0012 0.0049 0.0054

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6499 nM In Vitro Enzyme Assay BINDINGDB. No reference
IC50 (binding) = 9999 nM BindingDB_Patents: In Vitro Enzyme Assay. The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system. ChEMBL. No reference
IC50 (binding) = 9999 nM In Vitro Enzyme Assay BINDINGDB. 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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