TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.569 | Formula: C24H28N4O3S
H donors: 1 H acceptors: 2 LogP: 3.03 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COCCOc1ccc2cc1CN(C)C/C=C/COCc1sc(c3nc(N2)ncc3)cc1
InChi: 1S/C24H28N4O3S/c1-28-11-3-4-12-30-17-20-6-8-23(32-20)21-9-10-25-24(27-21)26-19-5-7-22(18(15-19)16-28)31-14-13-29-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,25,26,27)/b4-3+
InChiKey: GBFWZCHKVJJGKE-ONEGZZNKSA-N

Network

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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

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Clustering layers

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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	tyrosine kinase 2	Starlite/ChEMBL	References
Homo sapiens	cyclin-dependent kinase 3	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 3	Starlite/ChEMBL	References
Homo sapiens	fms-related tyrosine kinase 3	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 2	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Cryptosporidium parvum	Cdc2-like CDK2/CDC28 like protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania braziliensis	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania major	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania mexicana	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania donovani	cell division protein kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Theileria parva	cell division control protein 2 related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania infantum	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Candida albicans	Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Cryptosporidium hominis	cdc2-like protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma congolense	cdc2-related kinase 1, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Neospora caninum	CMGC kinase, CDK family TgPK2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei gambiense	cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Brugia malayi	cell division control protein 2 homolog	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Entamoeba histolytica	cell division protein kinase 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania braziliensis	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania infantum	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126712	All targets in OG5_126712
Candida albicans	Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Giardia lamblia	Kinase, CMGC CDK	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium falciparum	protein kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium yoelii	cdc2-related kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania mexicana	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei gambiense	cell division related protein kinase 2, putative,CDC2-related protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Entamoeba histolytica	cell division protein kinase 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium berghei	cdc2-related kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma japonicum	ko:K02087 cyclin-dependent kinase 1, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania donovani	cdc2-related kinase 3, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma japonicum	ko:K02090 cyclin-dependent kinase 5, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma congolense	cdc2-related kinase 3, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Giardia lamblia	Kinase, CMGC CDK	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium knowlesi	Cell division control protein 2 homolog	Get druggable targets OG5_126712	All targets in OG5_126712
Babesia bovis	cell division control protein 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium vivax	protein kinase Crk2	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	cyclin-dependent kinase 3	305 aa	303 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Immunoglobulin	0.0019	0.0248	0.0248
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.567	0.567
Loa Loa (eye worm)	hypothetical protein	0.0052	0.5322	0.5322
Plasmodium falciparum	protein kinase 5	0.0052	0.5408	0.4461
Onchocerca volvulus		0.0017	0	0.5
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0019	0.0248	0.0248
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.5408	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.7598	0.7598
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.5408	0.5408
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0054	0.5643	0.5643
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	1	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0019	0.0248	0.0248
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.0248	0.0248
Brugia malayi	Fibronectin type III domain containing protein	0.0019	0.0248	0.0248
Brugia malayi	TAR-binding protein	0.0066	0.7598	0.7598
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Onchocerca volvulus		0.0017	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.567	0.567
Entamoeba histolytica	cell division protein kinase 2, putative	0.0052	0.5408	1
Schistosoma mansoni	nephrin	0.0019	0.0248	0.0248
Trypanosoma cruzi	cdc2-related kinase 3	0.0052	0.5408	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Echinococcus multilocularis	cyclin dependent kinase 5	0.0052	0.5408	0.5408
Echinococcus granulosus	roundabout 2	0.0019	0.0248	0.0248
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	1	0.5
Onchocerca volvulus		0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.567	0.567
Echinococcus granulosus	cyclin dependent kinase 1	0.0052	0.5408	0.5408
Brugia malayi	cell division control protein 2 homolog	0.0052	0.5408	0.5408
Loa Loa (eye worm)	hypothetical protein	0.0037	0.3038	0.3038
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Schistosoma mansoni	vesicular amine transporter	0.0019	0.0248	0.0248
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.5408	0.5
Trypanosoma brucei	cdc2-related kinase 3	0.0052	0.5408	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.7598	0.7598
Brugia malayi	hypothetical protein	0.0019	0.0248	0.0248
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.003	0.1958	0.1958
Echinococcus multilocularis	Immunoglobulin	0.0019	0.0248	0.0248
Echinococcus granulosus	cyclin dependent kinase	0.0052	0.5408	0.5408
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0052	0.5408	0.4461
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.5408	0.5
Schistosoma mansoni	cell adhesion molecule	0.0019	0.0248	0.0248
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	1	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	1	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0052	0.5408	0.5408
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0054	0.5643	0.5
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0019	0.0248	0.0248
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0082	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.7598	0.7598
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.7598	0.7598
Echinococcus multilocularis	roundabout 2	0.0019	0.0248	0.0248
Giardia lamblia	Kinase, CMGC CDK	0.0052	0.5408	0.5
Onchocerca volvulus		0.0017	0	0.5
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0052	0.5408	0.5408
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0052	0.5408	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.3038	0.3038
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0082	1	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0082	1	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0052	0.5408	1
Plasmodium vivax	protein kinase Crk2	0.0052	0.5408	0.4461
Trypanosoma cruzi	cdc2-related kinase 1	0.0052	0.5408	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Echinococcus granulosus	neuroglian	0.0019	0.0248	0.0248
Trypanosoma brucei	cdc2-related kinase 1	0.0052	0.5408	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.7598	0.7598
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.7598	0.7598
Echinococcus granulosus	tar DNA binding protein	0.0066	0.7598	0.7598
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0082	1	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0054	0.5643	0.5
Giardia lamblia	Kinase, CMGC CDK	0.0052	0.5408	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0082	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.567	0.567
Onchocerca volvulus		0.0017	0	0.5
Echinococcus granulosus	peptidase Clp S14 family	0.0054	0.5643	0.5643
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0052	0.5408	0.5408
Echinococcus multilocularis	cyclin dependent kinase 1	0.0052	0.5408	0.5408
Trypanosoma cruzi	cdc2-related kinase 1	0.0052	0.5408	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Brugia malayi	Protein kinase domain containing protein	0.0052	0.5408	0.5408
Echinococcus multilocularis	neuroglian	0.0019	0.0248	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0082	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0052	0.5408	0.5408
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0052	0.5408	0.5
Echinococcus granulosus	defective proboscis extension response	0.0019	0.0248	0.0248
Onchocerca volvulus		0.0017	0	0.5
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0019	0.0248	0.0248
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0054	0.5643	0.4744
Echinococcus multilocularis	Immunoglobulin	0.0019	0.0248	0.0248
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.7598	0.7598
Loa Loa (eye worm)	RNA binding protein	0.0066	0.7598	0.7598
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0018	0.0086	0.0086
Brugia malayi	Immunoglobulin I-set domain containing protein	0.003	0.1958	0.1958
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	1	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.7598	0.7598
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	1	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.7598	0.7598
Brugia malayi	RNA binding protein	0.0066	0.7598	0.7598
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.5408	0.5408
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0248	0.0248
Echinococcus multilocularis	cyclin dependent kinase	0.0052	0.5408	0.5408
Schistosoma mansoni	peptidase Clp (S14 family)	0.0082	1	1
Schistosoma mansoni	hypothetical protein	0.0037	0.3038	0.3038
Echinococcus granulosus	twitchin	0.0019	0.0334	0.0334
Echinococcus multilocularis	cyclin dependent kinase 1	0.0052	0.5408	0.5408
Echinococcus granulosus	cyclin dependent kinase 5	0.0052	0.5408	0.5408
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0082	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	1	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0052	0.5408	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.022 uM	Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay	ChEMBL.	22339472
IC50 (binding)	= 0.033 uM	Inhibition of TYK2	ChEMBL.	22339472
IC50 (binding)	= 0.17 uM	Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay	ChEMBL.	22339472
IC50 (binding)	= 0.33 uM	Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay	ChEMBL.	22339472
IC50 (binding)	= 0.39 uM	Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay	ChEMBL.	22339472
IC50 (binding)	> 10 uM	Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay	ChEMBL.	22339472

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

ChEMBL: CHEMBL2035182

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 1670006