TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 328.624 | Formula: C14H12Cl3N3
H donors: 1 H acceptors: 2 LogP: 4.22 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C#CC(Nc1nc(nc2c1cccc2)C(Cl)(Cl)Cl)(C)C
InChi: 1S/C14H12Cl3N3/c1-4-13(2,3)20-11-9-7-5-6-8-10(9)18-12(19-11)14(15,16)17/h1,5-8H,2-3H3,(H,18,19,20)
InChiKey: VRBUOFARYZSMAD-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	cyclin E2	Starlite/ChEMBL	References

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	cyclin B, putative	0.0021	0	0.5
Echinococcus multilocularis	cyclins	0.0021	0	0.5
Echinococcus granulosus	cyclins	0.0021	0	0.5
Echinococcus granulosus	cyclin b3	0.0021	0	0.5
Echinococcus multilocularis	cyclin B	0.0021	0	0.5
Entamoeba histolytica	cyclin, putative	0.0021	0	0.5
Echinococcus multilocularis	cyclins	0.0021	0	0.5
Trichomonas vaginalis	cyclin B, putative	0.0021	0	0.5
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0021	0	0.5
Schistosoma mansoni	cyclins	0.0021	0	0.5
Entamoeba histolytica	cyclin family protein	0.0021	0	0.5
Schistosoma mansoni	cyclin B3	0.0021	0	0.5
Trichomonas vaginalis	cyclin D, putative	0.0021	0	0.5
Trichomonas vaginalis	cyclin B3, putative	0.0021	0	0.5
Entamoeba histolytica	cyclin, putative	0.0021	0	0.5
Echinococcus multilocularis	cyclins	0.0021	0	0.5
Leishmania major	cyclin	0.0021	0	0.5
Echinococcus multilocularis	cyclins	0.0021	0	0.5
Echinococcus granulosus	cyclin B3 1	0.0021	0	0.5
Trichomonas vaginalis	cyclin A, putative	0.0021	0	0.5
Trichomonas vaginalis	cyclins, putative	0.0021	0	0.5
Echinococcus granulosus	cyclins	0.0021	0	0.5
Trichomonas vaginalis	cyclins, putative	0.0021	0	0.5
Echinococcus multilocularis	cyclin B3 1	0.0021	0	0.5
Giardia lamblia	G2/mitotic-specific cyclin B	0.0021	0	0.5
Giardia lamblia	Cyclin A	0.0021	0	0.5
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0021	0	0.5
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0021	0	0.5
Giardia lamblia	Hypothetical protein	0.0021	0	0.5
Trypanosoma cruzi	cyclin 6, putative	0.0021	0	0.5
Trichomonas vaginalis	cyclins, putative	0.0021	0	0.5
Trypanosoma cruzi	cyclin, putative	0.0021	0	0.5
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0855	1	1
Echinococcus granulosus	cyclin B	0.0021	0	0.5
Echinococcus multilocularis	cyclin b3	0.0021	0	0.5
Schistosoma mansoni	cyclin B	0.0021	0	0.5
Echinococcus multilocularis	cyclins	0.0021	0	0.5
Echinococcus multilocularis	cyclins	0.0021	0	0.5
Echinococcus multilocularis	cyclins	0.0021	0	0.5
Trypanosoma brucei	mitotic cyclin 6	0.0021	0	0.5
Echinococcus granulosus	cyclins	0.0021	0	0.5
Echinococcus granulosus	cyclins	0.0021	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0855	1	1
Trypanosoma cruzi	cyclin, putative	0.0021	0	0.5
Trichomonas vaginalis	cyclin D, putative	0.0021	0	0.5
Echinococcus granulosus	cyclins	0.0021	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0855	1	1
Trichomonas vaginalis	cyclins, putative	0.0021	0	0.5
Trichomonas vaginalis	cyclin B, putative	0.0021	0	0.5
Onchocerca volvulus		0.0021	0	0.5
Plasmodium falciparum	cyclin	0.0021	0	0.5
Trichomonas vaginalis	cyclin B, putative	0.0021	0	0.5
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0021	0	0.5
Entamoeba histolytica	cyclin family protein	0.0021	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0	0.5
Trichomonas vaginalis	cyclins, putative	0.0021	0	0.5
Trichomonas vaginalis	cyclin B, putative	0.0021	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 13.5 uM	In vitro inhibitory activity against human cyclin dependent kinase (CDK2/E)	ChEMBL.	11354366
IC50 (binding)	= 13.5 uM	In vitro inhibitory activity against human cyclin dependent kinase (CDK2/E)	ChEMBL.	11354366
IC50 (functional)	= 15 uM	Inhibition SRB HCT 116 cancer cell proliferation	ChEMBL.	11354366
IC50 (functional)	= 15 uM	Inhibition SRB HCT 116 cancer cell proliferation	ChEMBL.	11354366
IC50 (binding)	= 24 uM	In vitro inhibitory activity against human cyclin dependent kinase (CDK4/D1)	ChEMBL.	11354366
IC50 (binding)	= 24 uM	In vitro inhibitory activity against human cyclin dependent kinase (CDK4/D1)	ChEMBL.	11354366
IC50 (binding)	= 35 uM	Inhibition of human cyclin dependent kinase 1 (CDK1/B)	ChEMBL.	11354366
IC50 (binding)	= 35 uM	Inhibition of human cyclin dependent kinase 1 (CDK1/B)	ChEMBL.	11354366

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	11354366

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

No external resources registered for this compound

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 16724