TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.372 | Formula: C16H14N4O4S
H donors: 2 H acceptors: 6 LogP: 3.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1nnc(n1)SCC(=O)c1ccc(c(c1)O)O
InChi: 1S/C16H14N4O4S/c1-24-12-5-3-11(4-6-12)20-18-16(17-19-20)25-9-15(23)10-2-7-13(21)14(22)8-10/h2-8,21-22H,9H2,1H3
InChiKey: XFGCQBHXICCEGF-UHFFFAOYSA-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	cell division cycle 25B	Starlite/ChEMBL	References
Homo sapiens	cell division cycle 25A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	Get druggable targets OG5_127845	All targets in OG5_127845
Brugia malayi	Rhodanese-like domain containing protein	Get druggable targets OG5_127845	All targets in OG5_127845
Candida albicans	similar to A.nidulans mitotic inducer phosphatase NIMT/CDC25 and to S. cerevisiae MIH1 (YMR036C)	Get druggable targets OG5_127845	All targets in OG5_127845
Entamoeba histolytica	rodhanase-like domain containing protein	Get druggable targets OG5_127845	All targets in OG5_127845
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	Get druggable targets OG5_127845	All targets in OG5_127845
Echinococcus granulosus	m phase inducer phosphatasecdc25	Get druggable targets OG5_127845	All targets in OG5_127845
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	Get druggable targets OG5_127845	All targets in OG5_127845
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127845	All targets in OG5_127845
Trichomonas vaginalis	cdc25c, putative	Get druggable targets OG5_127845	All targets in OG5_127845
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127845	All targets in OG5_127845
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	Get druggable targets OG5_127845	All targets in OG5_127845
Onchocerca volvulus		Get druggable targets OG5_127845	All targets in OG5_127845
Entamoeba histolytica	rodhanase-like domain containing protein	Get druggable targets OG5_127845	All targets in OG5_127845
Brugia malayi	Rhodanese-like domain containing protein	Get druggable targets OG5_127845	All targets in OG5_127845
Trichomonas vaginalis	cdc25b, putative	Get druggable targets OG5_127845	All targets in OG5_127845
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	Get druggable targets OG5_127845	All targets in OG5_127845
Trichomonas vaginalis	m-phase inducer phosphatase, putative	Get druggable targets OG5_127845	All targets in OG5_127845
Candida albicans	almost identical to C terminus of CaP19.3071, which is similar to A.nidulans mitotic inducer phosphatase NIMT/CDC25 and to S. ce	Get druggable targets OG5_127845	All targets in OG5_127845
Onchocerca volvulus		Get druggable targets OG5_127845	All targets in OG5_127845
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127845	All targets in OG5_127845
Trichomonas vaginalis	cdc25b, putative	Get druggable targets OG5_127845	All targets in OG5_127845
Onchocerca volvulus		Get druggable targets OG5_127845	All targets in OG5_127845
Schistosoma japonicum	ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative	Get druggable targets OG5_127845	All targets in OG5_127845
Onchocerca volvulus		Get druggable targets OG5_127845	All targets in OG5_127845
Trichomonas vaginalis	m-phase inducer phosphatase, putative	Get druggable targets OG5_127845	All targets in OG5_127845
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127845	All targets in OG5_127845
Entamoeba histolytica	rodhanase-like domain containing protein	Get druggable targets OG5_127845	All targets in OG5_127845

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
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8548	0.8494
Entamoeba histolytica	rodhanase-like domain containing protein	0.0137	0.3259	0.3436
Echinococcus multilocularis	dual specificity	0.0129	0.3013	0.2751
Schistosoma mansoni	serine/threonine protein kinase	0.0352	1	1
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0137	0.3259	0.3259
Echinococcus multilocularis	cyclin dependent kinase 1	0.0106	0.2293	0.2003
Onchocerca volvulus		0.0137	0.3259	1
Onchocerca volvulus		0.0137	0.3259	1
Trichomonas vaginalis	cyclins, putative	0.0044	0.0363	0.0363
Trichomonas vaginalis	cyclin B, putative	0.0044	0.0363	0.0363
Trypanosoma brucei	cdc2-related kinase 3	0.0106	0.2293	0.2003
Trichomonas vaginalis	CMGC family protein kinase	0.0106	0.2293	0.2293
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0137	0.3259	0.3259
Trichomonas vaginalis	cyclin B, putative	0.0044	0.0363	0.0363
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0314	0.8791	0.8746
Entamoeba histolytica	protein kinase, putative	0.0129	0.3013	0.3145
Trichomonas vaginalis	cyclin B, putative	0.0044	0.0363	0.0363
Plasmodium vivax	serine/threonine kinase-1, putative	0.0352	1	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0117	0.2645	0.2369
Loa Loa (eye worm)	hypothetical protein	0.0137	0.3259	0.3005
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0352	1	1
Leishmania major	protein kinase, putative	0.0352	1	1
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0352	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0106	0.2293	0.2003
Brugia malayi	Protein kinase domain containing protein	0.0314	0.8791	0.8746
Trichomonas vaginalis	cdc25b, putative	0.0137	0.3259	0.3259
Loa Loa (eye worm)	hypothetical protein	0.0098	0.205	0.1751
Onchocerca volvulus		0.0117	0.2645	0.7883
Echinococcus granulosus	dual specificity	0.0314	0.8791	0.8746
Echinococcus multilocularis	protein kinase shaggy	0.0117	0.2645	0.2369
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.0294	0.8173	0.8105
Echinococcus granulosus	hypothetical protein	0.0345	0.9757	0.9748
Schistosoma mansoni	serine/threonine protein kinase	0.0106	0.2293	0.2003
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.0294	0.8173	0.8105
Onchocerca volvulus		0.0137	0.3259	1
Loa Loa (eye worm)	hypothetical protein	0.0294	0.8173	0.8105
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3384	0.3135
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0117	0.2645	0.2369
Entamoeba histolytica	protein kinase, putative	0.0117	0.2645	0.2709
Echinococcus granulosus	cyclin dependent kinase 9	0.0068	0.1122	0.0788
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0352	1	1
Trichomonas vaginalis	cdc25c, putative	0.0137	0.3259	0.3259
Entamoeba histolytica	protein kinase domain containing protein	0.0129	0.3013	0.3145
Trichomonas vaginalis	CMGC family protein kinase	0.0129	0.3013	0.3013
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0129	0.3013	0.2751
Giardia lamblia	Kinase, CMGC CDK	0.0106	0.2293	0.2003
Entamoeba histolytica	protein kinase domain containing protein	0.0059	0.0839	0.0565
Entamoeba histolytica	hypothetical protein	0.0314	0.8791	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0106	0.2293	0.2003
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0117	0.2645	0.2369
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.0294	0.8173	0.8105
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0352	1	1
Leishmania major	protein kinase, putative	0.0352	1	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.0106	0.2293	0.2003
Entamoeba histolytica	protein kinase domain containing protein	0.0314	0.8791	1
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0129	0.3013	0.0934
Plasmodium falciparum	protein serine/threonine kinase-1	0.0352	1	1
Brugia malayi	cell division control protein 2 homolog	0.0106	0.2293	0.2003
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.0137	0.3259	0.3005
Entamoeba histolytica	cell division protein kinase 2, putative	0.0106	0.2293	0.2291
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0314	0.8791	0.8746
Loa Loa (eye worm)	hypothetical protein	0.0126	0.2925	0.2659
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0106	0.2293	0.2003
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0106	0.2293	0.2003
Loa Loa (eye worm)	hypothetical protein	0.0297	0.8261	0.8196
Trichomonas vaginalis	CMGC family protein kinase	0.0129	0.3013	0.3013
Trichomonas vaginalis	cyclin A, putative	0.0044	0.0363	0.0363
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0352	1	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0314	0.8791	0.8746
Echinococcus granulosus	dual specificity	0.0129	0.3013	0.2751
Trypanosoma cruzi	cdc2-related kinase 3	0.0106	0.2293	0.2003
Echinococcus granulosus	dual specificity protein kinase clk2	0.0352	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0129	0.3013	0.3013
Trichomonas vaginalis	CMGC family protein kinase	0.0129	0.3013	0.3013
Giardia lamblia	Kinase, CMGC GSK	0.0117	0.2645	0.2369
Echinococcus granulosus	dual specificity	0.0129	0.3013	0.2751
Echinococcus granulosus	dual specificity	0.0129	0.3013	0.2751
Schistosoma mansoni	serine/threonine protein kinase	0.0129	0.3013	0.2751
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0117	0.2645	0.2369
Schistosoma mansoni	kinase	0.0059	0.0839	0.0494
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0117	0.2645	0.2369
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8548	0.8494
Onchocerca volvulus		0.0137	0.3259	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0106	0.2293	0.2003
Echinococcus multilocularis	cyclin dependent kinase 9	0.0059	0.0839	0.0494
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0314	0.8791	0.8746
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0117	0.2645	0.0457
Schistosoma mansoni	serine/threonine protein kinase	0.0352	1	1
Trichomonas vaginalis	cyclins, putative	0.0044	0.0363	0.0363
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0106	0.2293	0.2003
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0137	0.3259	0.3259
Trichomonas vaginalis	cyclins, putative	0.0044	0.0363	0.0363
Trichomonas vaginalis	CMGC family protein kinase	0.0117	0.2645	0.2645
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0314	0.8791	0.8746
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0137	0.3259	0.3259
Entamoeba histolytica	rodhanase-like domain containing protein	0.0137	0.3259	0.3436
Trichomonas vaginalis	cyclins, putative	0.0044	0.0363	0.0363
Brugia malayi	cyclin-dependent kinase 9	0.0059	0.0839	0.0494
Entamoeba histolytica	cell division protein kinase 2, putative	0.0115	0.2576	0.2626
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0106	0.2293	0.2003
Brugia malayi	intracellular kinase	0.0117	0.2645	0.2369
Trichomonas vaginalis	cdc25b, putative	0.0137	0.3259	0.3259
Giardia lamblia	Kinase, CMGC CDK	0.0106	0.2293	0.2003
Echinococcus granulosus	protein kinase shaggy	0.0117	0.2645	0.2369
Echinococcus multilocularis	cyclin dependent kinase	0.0106	0.2293	0.2003
Loa Loa (eye worm)	hypothetical protein	0.0126	0.2925	0.2659
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.0137	0.3259	0.3005
Trypanosoma cruzi	cdc2-related kinase 1	0.0106	0.2293	0.2003
Schistosoma mansoni	serine/threonine protein kinase	0.0106	0.2293	0.2003
Echinococcus multilocularis		0.0345	0.9757	0.9748
Trypanosoma brucei	cdc2-related kinase 1	0.0106	0.2293	0.2003
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0129	0.3013	0.2751
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0117	0.2645	0.0457
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0117	0.2645	0.2369
Trypanosoma cruzi	cdc2-related kinase 1	0.0106	0.2293	0.2003
Echinococcus granulosus	cyclin dependent kinase 1	0.0106	0.2293	0.2003
Entamoeba histolytica	protein kinase domain containing protein	0.0117	0.2645	0.2709
Giardia lamblia	Kinase, CMGC DYRK	0.0129	0.3013	0.2751
Trichomonas vaginalis	CMGC family protein kinase	0.0129	0.3013	0.3013
Echinococcus multilocularis	dual specificity	0.0314	0.8791	0.8746
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.0137	0.3259	0.3005
Giardia lamblia	Kinase, CMGC GSK	0.0117	0.2645	0.2369
Trichomonas vaginalis	CMGC family protein kinase	0.0106	0.2293	0.2293
Brugia malayi	hypothetical protein	0.0141	0.3384	0.3135
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0137	0.3259	0.3259
Schistosoma mansoni	serine/threonine protein kinase	0.0314	0.8791	0.8746
Entamoeba histolytica	protein kinase, putative	0.0314	0.8791	1
Loa Loa (eye worm)	hypothetical protein	0.0137	0.3259	0.3005
Echinococcus granulosus	cyclin dependent kinase	0.0106	0.2293	0.2003
Giardia lamblia	Kinase, CMGC CLK	0.0352	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0117	0.2645	0.2645
Entamoeba histolytica	rodhanase-like domain containing protein	0.0137	0.3259	0.3436
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3384	0.3135
Echinococcus multilocularis	dual specificity	0.0129	0.3013	0.2751
Brugia malayi	Rhodanese-like domain containing protein	0.0137	0.3259	0.3005
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0352	1	1
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0352	1	1
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0129	0.3013	0.2751
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0352	1	1
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0106	0.2293	0.2003
Trichomonas vaginalis	CMGC family protein kinase	0.0106	0.2293	0.2293
Trichomonas vaginalis	CMGC family protein kinase	0.0352	1	1
Brugia malayi	Protein kinase domain containing protein	0.0106	0.2293	0.2003
Echinococcus granulosus	cyclin dependent kinase 9	0.0059	0.0839	0.0494
Trichomonas vaginalis	CMGC family protein kinase	0.0129	0.3013	0.3013
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.0839	0.0494
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0352	1	1
Trypanosoma brucei	protein kinase, putative	0.0117	0.2645	0.2369
Brugia malayi	Rhodanese-like domain containing protein	0.0137	0.3259	0.3005
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0117	0.2645	0.2369
Loa Loa (eye worm)	hypothetical protein	0.0345	0.9757	0.9748
Echinococcus multilocularis	dual specificity	0.0129	0.3013	0.2751
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.0059	0.0839	0.0494
Trichomonas vaginalis	cyclin B, putative	0.0044	0.0363	0.0363
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0129	0.3013	0.2751
Plasmodium falciparum	glycogen synthase kinase 3	0.0117	0.2645	0.0457
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0129	0.3013	0.2751
Echinococcus multilocularis	cyclin dependent kinase 9	0.0068	0.1122	0.0788
Entamoeba histolytica	protein kinase, putative	0.0314	0.8791	1
Entamoeba histolytica	protein kinase domain containing protein	0.0117	0.2645	0.2709
Echinococcus granulosus	cyclin dependent kinase 5	0.0106	0.2293	0.2003

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.07 uM	Inhibition of Cdc25A (336-523) expressed in Escherichia coli	ChEMBL.	18714978
IC50 (binding)	= 14.16 uM	Inhibition of Cdc25B (378-566) expressed in Escherichia coli	ChEMBL.	18714978
Inhibition (binding)	> 70 %	Inhibition of Cdc25A (336-523) expressed in Escherichia coli at 50 uM	ChEMBL.	18714978
Inhibition (binding)	> 70 %	Inhibition of Cdc25B (378-566) expressed in Escherichia coli at 50 uM	ChEMBL.	18714978
Ki (binding)	= 20.35 uM	Binding affinity to Cdc25A (336-523) expressed in Escherichia coli by steady-state kinetic assay	ChEMBL.	18714978

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: CHEMBL493077

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 993574