TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.098 | Formula: C22H20ClN5O3S
H donors: 3 H acceptors: 4 LogP: 4.86 Rotable bonds: 8
Rule of 5 violations (Lipinski): 0
SMILES: CC(OC(=O)c1cc(ccc1Cl)NC1(CC1)C(=O)Nc1nc2c(s1)c1cn[nH]c1cc2)C
InChi: InChI=1S/C22H20ClN5O3S/c1-11(2)31-19(29)13-9-12(3-4-15(13)23)27-22(7-8-22)20(30)26-21-25-17-6-5-16-14(10-24-28-16)18(17)32-21/h3-6,9-11,27H,7-8H2,1-2H3,(H,24,28)(H,25,26,30)
InChiKey: WXUROLRKIQYKKU-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

No curated genes were found associated with this compound

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
Echinococcus granulosus	cyclin dependent kinase 1	0.0053	0.1442	0.3442
Entamoeba histolytica	cell division protein kinase 2, putative	0.0053	0.1442	0.6629
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0305	0.0305
Schistosoma mansoni	cyclins	0.0021	0.0305	0.0847
Echinococcus multilocularis	cyclin dependent kinase 5	0.0053	0.1442	0.3442
Giardia lamblia	Kinase, CMGC CDK	0.0053	0.1442	0.6629
Trypanosoma cruzi	cdc2-related kinase 3	0.0053	0.1442	0.6629
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.2019	1
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1442	0.6629
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.0305	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0305	0.0305
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0053	0.1442	0.1442
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0069	0.2019	1
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0053	0.1442	0.3442
Echinococcus multilocularis	aurora kinase A	0.0069	0.2019	0.5192
Trypanosoma cruzi	aurora B kinase, putative	0.0069	0.2019	1
Schistosoma mansoni	cyclin B	0.0021	0.0305	0.0847
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.2019	1
Giardia lamblia	Aurora kinase	0.0069	0.2019	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0053	0.1442	0.6629
Loa Loa (eye worm)	AUR protein kinase	0.0069	0.2019	0.2019
Brugia malayi	serine/threonine protein kinase 6	0.0069	0.2019	0.2019
Brugia malayi	serine/threonine-protein kinase 6	0.0069	0.2019	0.2019
Echinococcus granulosus	aurora kinase A	0.0069	0.2019	0.5192
Echinococcus granulosus	cyclin dependent kinase 5	0.0053	0.1442	0.3442
Loa Loa (eye worm)	AUR protein kinase	0.0069	0.2019	0.2019
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.2019	1
Giardia lamblia	Kinase, CMGC CDK	0.0053	0.1442	0.6629
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1442	0.6629
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0053	0.1442	0.6629
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0053	0.1442	0.1442
Plasmodium falciparum	protein kinase 5	0.0053	0.1442	0.6629
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1442	0.3997
Schistosoma mansoni	serine/threonine protein kinase	0.0069	0.2019	0.5599
Brugia malayi	serine/threonine kinase 12	0.0069	0.2019	0.2019
Echinococcus multilocularis	cyclin dependent kinase 1	0.0053	0.1442	0.3442
Trypanosoma cruzi	cdc2-related kinase 1	0.0053	0.1442	0.6629
Brugia malayi	cell division control protein 2 homolog	0.0053	0.1442	0.1442
Entamoeba histolytica	protein kinase, putative	0.0069	0.2019	1
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0069	0.2019	1
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0069	0.2019	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0053	0.1442	0.696
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0113	0.3607	0.3607
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0113	0.3607	1
Echinococcus granulosus	G protein coupled receptor kinase 1	0.0101	0.3189	0.8736
Schistosoma mansoni	serine/threonine protein kinase	0.0113	0.3607	1
Echinococcus multilocularis	cyclin dependent kinase	0.0053	0.1442	0.3442
Schistosoma mansoni	protein kinase	0.0069	0.2019	0.5599
Toxoplasma gondii	aurora kinase	0.0069	0.2019	1
Trypanosoma brucei	cdc2-related kinase 1	0.0053	0.1442	0.6629
Entamoeba histolytica	protein kinase , putative	0.0069	0.2019	1
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.2019	1
Entamoeba histolytica	protein kinase, putative	0.0069	0.2019	1
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1442	0.3997
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0069	0.2019	0.5192
Trypanosoma brucei	aurora B kinase	0.0069	0.2019	1
Trypanosoma brucei	cdc2-related kinase 3	0.0053	0.1442	0.6629
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.0305	0.0305
Loa Loa (eye worm)	cyclin domain-containing protein	0.029	1	1
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.0101	0.3189	0.8736
Loa Loa (eye worm)	AUR protein kinase	0.0069	0.2019	0.2019
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0113	0.3607	1
Leishmania major	protein kinase, putative	0.0069	0.2019	1
Onchocerca volvulus		0.0021	0.0305	0.5
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0053	0.1442	0.6629
Trypanosoma cruzi	cdc2-related kinase 1	0.0053	0.1442	0.6629
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0069	0.2019	0.5192
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0069	0.2019	1
Schistosoma mansoni	serine/threonine protein kinase	0.0113	0.3607	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.0305	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1391	0.1391
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1442	0.6629
Echinococcus granulosus	cyclin dependent kinase	0.0053	0.1442	0.3442
Brugia malayi	Protein kinase domain containing protein	0.0053	0.1442	0.1442
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0069	0.2019	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0053	0.1442	0.3442
Loa Loa (eye worm)	cyclin domain-containing protein	0.0021	0.0305	0.0305
Schistosoma mansoni	cyclin B3	0.0021	0.0305	0.0847
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0053	0.1442	0.1442
Entamoeba histolytica	protein kinase domain containing protein	0.0069	0.2019	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0053	0.1442	0.6629

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 141 nM	Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells	ChEMBL.	No reference
IC50 (binding)	= 195 nM	Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells	ChEMBL.	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

ChEMBL: CHEMBL3716991

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 2183531