TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.419 | Formula: C16H19N5O2S
H donors: 4 H acceptors: 3 LogP: 1.09 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)c1cccnc1
InChi: 1S/C16H19N5O2S/c17-16(23)21-15-12(14(22)20-11-4-2-6-19-9-11)7-13(24-15)10-3-1-5-18-8-10/h1,3,5,7-8,11,19H,2,4,6,9H2,(H,20,22)(H3,17,21,23)/t11-/m0/s1
InChiKey: GCSKSASBAPPULE-NSHDSACASA-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	checkpoint kinase 1	Starlite/ChEMBL	References
Homo sapiens	cyclin-dependent kinase 2 associated protein 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Serine/threonine-protein kinase Chk1, putative	Get druggable targets OG5_130454	All targets in OG5_130454
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_130454	All targets in OG5_130454
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Brugia malayi	hypothetical protein	Get druggable targets OG5_134982	All targets in OG5_134982

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trichomonas vaginalis	WD repeat domain phosphoinositide-interacting protein, putative	cyclin-dependent kinase 2 associated protein 1	87 aa	72 aa	31.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	deleted in oral cancer 1/cdk2-associated protein-like	0.0188	0.3025	0.9182
Leishmania major	hypothetical protein, unknown function	0.0033	0.0486	0.5
Toxoplasma gondii	hypothetical protein	0.0033	0.0486	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Toxoplasma gondii	transporter, cation channel family protein	0.0033	0.0486	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Echinococcus multilocularis	short transient receptor potential channel 6	0.0035	0.0522	0.0143
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0033	0.0486	0.5
Echinococcus multilocularis	transient receptor potential cation channel	0.0035	0.0522	0.0143
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Schistosoma mansoni	transient receptor potential channel	0.0033	0.0486	0.000000095145
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.0033	0.0486	0.5
Leishmania major	hypothetical protein, conserved	0.0033	0.0486	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0033	0.0486	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0033	0.0486	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Brugia malayi	olfactory channel protein osm-9	0.0035	0.0522	0.0038
Echinococcus multilocularis	transient receptor potential cation channel	0.0033	0.0486	0.00000010363
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0486	0.000000095145
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.0033	0.0486	0.00000010363
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Echinococcus granulosus	calcium activated potassium channel	0.0033	0.0495	0.0036
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.0035	0.0522	0.0143
Echinococcus multilocularis	transient receptor potential cation channel	0.0035	0.0522	0.0143
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0033	0.0486	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0522	0.0131
Schistosoma mansoni	transient receptor potential channel	0.0033	0.0486	0.000000095145
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0033	0.0486	0.5
Toxoplasma gondii	hypothetical protein	0.0033	0.0486	0.5
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Toxoplasma gondii	transporter, cation channel family protein	0.0033	0.0486	0.5
Loa Loa (eye worm)	hypothetical protein	0.0188	0.3025	0.9182
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Echinococcus granulosus	Cyclin dependent kinase 2 associated protein	0.0188	0.3025	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.3251	1
Onchocerca volvulus	Diphthamide biosynthesis protein 7 homolog	0.0188	0.3025	1
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.3251	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0486	0.000000095145
Echinococcus multilocularis	Cyclin dependent kinase 2 associated protein	0.0188	0.3025	1
Echinococcus granulosus	transient receptor potential cation channel	0.0033	0.0486	0.00000010363
Schistosoma mansoni	transient receptor potential channel	0.0035	0.0522	0.0131
Brugia malayi	Protein kinase domain containing protein	0.0202	0.3251	0.2906
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0033	0.0486	0.5
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0033	0.0486	0.5
Toxoplasma gondii	transporter, cation channel family protein	0.0033	0.0486	0.5
Echinococcus multilocularis	calcium activated potassium channel	0.0033	0.0495	0.0036
Giardia lamblia	Kinase, NEK	0.0003	0	0.5
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0033	0.0486	0.5
Echinococcus granulosus	short transient receptor potential channel 6	0.0035	0.0522	0.0143

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.3 uM	Abrogation of camptothecin induced cell cycle arrest at G2/M phase in human HT29 cells	ChEMBL.	18547806
IC50 (binding)	= 0.006 uM	Inhibition of Chk1	ChEMBL.	18547806
IC50 (binding)	= 3.3 uM	Inhibition of Cdk1	ChEMBL.	18547806

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18547806

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: CHEMBL488230

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 987324