TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.504 | Formula: C21H23N5O3S
H donors: 2 H acceptors: 4 LogP: 2.45 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CS(=O)(=O)Nc1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
InChi: 1S/C21H23N5O3S/c1-30(27,28)25-18-4-2-16(3-5-18)20-10-11-22-21(24-20)23-17-6-8-19(9-7-17)26-12-14-29-15-13-26/h2-11,25H,12-15H2,1H3,(H,22,23,24)
InChiKey: DRZIYEHEFJCBRL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Janus kinase 2	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 3	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0163	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0964	0.1356
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0964	0.4155
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0964	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.0961	0.1251
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0964	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0163	0.5
Brugia malayi	PHD-finger family protein	0.0026	0.0448	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2581	0.7386
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0094	0.3465	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0163	0.0241
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0337	0.0475
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2091	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0964	0.2608
Entamoeba histolytica	hypothetical protein	0.0038	0.0963	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0964	0.2608
Echinococcus multilocularis	geminin	0.0176	0.711	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0094	0.3465	1
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0248	0.0493
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0082	0.0115
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0964	0.4155
Echinococcus granulosus	geminin	0.0176	0.711	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0963	0.1254
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0337	0.0364
Schistosoma mansoni	hypothetical protein	0.0038	0.0963	0.1354
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.3465	0.4814
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0963	0.1354
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0964	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2091	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0964	0.0814
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.2091	0.2858
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0964	0.1256
Schistosoma mansoni	ap endonuclease	0.002	0.0163	0.023
Brugia malayi	beta-lactamase family protein	0.0038	0.0964	0.2425
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0964	0.2608
Schistosoma mansoni	hypothetical protein	0.0176	0.711	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1185	0.326
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0163	0.0781
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0964	0.4155
Echinococcus granulosus	zinc finger protein	0.0021	0.0199	0.0167
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0063	0.2068	0.2826
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0063	0.2068	0.2826
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0163	0.5
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0964	0.0814
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.0961	0.1251
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0964	0.0814
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0964	0.4155
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0163	0.0116
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.2091	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.2091	0.2858
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1274	0.3523
Entamoeba histolytica	hypothetical protein	0.0038	0.0963	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0082	0.0115
Schistosoma mansoni	bromodomain containing protein	0.0066	0.2235	0.3143
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0964	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.3465	0.4814
Schistosoma mansoni	ap endonuclease	0.002	0.0163	0.023
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0964	0.2608
Onchocerca volvulus		0.0038	0.0964	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0964	0.1256
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0964	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0964	0.0814
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.3465	0.4814
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0163	0.1694
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0337	0.0364
Trichomonas vaginalis	esterase, putative	0.0038	0.0964	1
Echinococcus multilocularis	zinc finger protein	0.0021	0.0199	0.0167
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0964	0.2608
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.2091	0.294
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0964	0.2608
Toxoplasma gondii	ABC1 family protein	0.0038	0.0964	0.4155
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0964	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0964	0.0814
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.3465	0.4814
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.3465	0.4874
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0964	1
Brugia malayi	hypothetical protein	0.0038	0.0963	0.2422
Schistosoma mansoni	hypothetical protein	0.0176	0.711	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.2091	0.294
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0964	0.2608
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0964	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.2091	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0964	0.0814
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0082	0.0115
Loa Loa (eye worm)	hypothetical protein	0.004	0.1074	0.2934
Brugia malayi	beta-lactamase family protein	0.0038	0.0964	0.2425
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0964	0.2425
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0163	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0963	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0964	0.4612
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0964	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0964	0.2608
Entamoeba histolytica	hypothetical protein	0.0038	0.0963	1
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0964	0.0814
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0163	0.1694
Brugia malayi	Bromodomain containing protein	0.0079	0.278	0.7925
Schistosoma mansoni	hypothetical protein	0.0022	0.0248	0.0349
Brugia malayi	Bromodomain containing protein	0.004	0.1071	0.2749
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0964	0.0814
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0964	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.2091	0.1959
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0163	0.0116
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0964	0.1356
Loa Loa (eye worm)	bromodomain containing protein	0.0019	0.011	0.0084
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.3465	0.4874
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0964	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0964	0.0814
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0963	0.1254
Mycobacterium ulcerans	lipase LipD	0.0038	0.0964	0.4155
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0082	0.0115
Schistosoma mansoni	zinc finger protein	0.0021	0.0199	0.028
Onchocerca volvulus		0.0038	0.0964	0.5
Onchocerca volvulus		0.0038	0.0964	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0964	0.0814
Brugia malayi	beta-lactamase	0.0038	0.0964	0.2425
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.3465	0.4874
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2091	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0163	0.1694

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	Inhibition of GST-tagged JAK2 kinase	ChEMBL.	19762238
IC50 (binding)	= 351 nM	Inhibition of GST-tagged JAK3 kinase	ChEMBL.	19762238
IC50 (functional)	= 396 nM	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK2 kinase after 72 hrs by alamar blue assay	ChEMBL.	19762238
IC50 (functional)	= 3945 nM	Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK3 kinase after 72 hrs by alamar blue assay	ChEMBL.	19762238

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	19762238

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

ChEMBL: CHEMBL1079077

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.

Detailed information for compound 1131571