TDR Targets

Basic information

Technical information

TDR Targets ID: 1589365
Name: NCI60_034920
MW: 336.82 | Formula: C13H9ClN4OS2
H donors: 1 H acceptors: 4 LogP: 3.38 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nc(Cl)c2c(n1)Sc1n(C2O)c2c(n1)cccc2
InChi: 1S/C13H9ClN4OS2/c1-20-12-16-9(14)8-10(17-12)21-13-15-6-4-2-3-5-7(6)18(13)11(8)19/h2-5,11,19H,1H3
InChiKey: JBGVBUGXIHKCBF-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

NSC697782
4-Chloro-2-(methylthio)-5H-pyrimido[5',4':5,6][1,3]thiazino[3,2-a]benzimidazol-5-ol
AIDS-152790
AIDS152790

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
Trichomonas vaginalis	CMGC family protein kinase	0.0268	0.688	0.5
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0268	0.688	0.6924
Trichomonas vaginalis	CMGC family protein kinase	0.0268	0.688	0.5
Loa Loa (eye worm)	haspin protein kinase	0.0344	0.9888	0.9888
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0268	0.688	1
Echinococcus granulosus	dual specificity	0.0268	0.688	0.6924
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0268	0.688	1
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0268	0.688	0.5
Loa Loa (eye worm)	haspin protein kinase	0.0344	0.9888	0.9888
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0344	0.9888	1
Giardia lamblia	Kinase, CMGC DYRK	0.0268	0.688	0.5
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0344	0.9888	1
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0344	0.9888	1
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0344	0.9888	1
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0344	0.9888	1
Entamoeba histolytica	protein kinase domain containing protein	0.0268	0.688	1
Echinococcus multilocularis	dual specificity	0.0268	0.688	0.6924
Echinococcus multilocularis	dual specificity	0.0268	0.688	0.6924
Brugia malayi	hypothetical protein	0.0344	0.9888	1
Trichomonas vaginalis	CMGC family protein kinase	0.0268	0.688	0.5
Echinococcus granulosus	dual specificity	0.0268	0.688	0.6924
Trichomonas vaginalis	CMGC family protein kinase	0.0268	0.688	0.5
Schistosoma mansoni	hypothetical protein	0.0344	0.9888	1
Schistosoma mansoni	serine/threonine protein kinase	0.0268	0.688	0.6924
Echinococcus multilocularis	dual specificity	0.0268	0.688	0.6924
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0268	0.688	1
Trichomonas vaginalis	CMGC family protein kinase	0.0268	0.688	0.5
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0098	0.0112	0.0112
Entamoeba histolytica	protein kinase, putative	0.0268	0.688	1
Trichomonas vaginalis	CMGC family protein kinase	0.0268	0.688	0.5
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0268	0.688	0.688
Brugia malayi	GSG2	0.0344	0.9888	1
Echinococcus granulosus	dual specificity	0.0268	0.688	0.6924

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.737	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.544	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.463	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.314	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.275	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.248	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.23	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.944	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	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: CHEMBL1982792

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 1589365