TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.444 | Formula: C20H24N6O2
H donors: 0 H acceptors: 4 LogP: 1.13 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c(cc(n2)C)n1nnc(c1)CN1CCN(CC1)C(=O)C
InChi: 1S/C20H24N6O2/c1-14-10-20(18-11-17(28-3)4-5-19(18)21-14)26-13-16(22-23-26)12-24-6-8-25(9-7-24)15(2)27/h4-5,10-11,13H,6-9,12H2,1-3H3
InChiKey: PPOJMXGNCHVKMT-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
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0118	0.4465	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0051	0.0861	0.1063
Brugia malayi	Rhodanese-like domain containing protein	0.0118	0.4465	1
Echinococcus multilocularis	glutamate receptor 2	0.0043	0.0419	0.0518
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0118	0.4465	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0178	0.7674	0.9482
Echinococcus multilocularis	glutamate receptor 2	0.0051	0.0861	0.1063
Trichomonas vaginalis	cdc25b, putative	0.0118	0.4465	1
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.0118	0.4465	0.5517
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0047	0.0645	0.0797
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0043	0.0419	0.0518
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.0118	0.4465	0.5517
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0047	0.0645	0.0558
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0047	0.0645	0.0236
Onchocerca volvulus		0.0118	0.4465	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0051	0.0861	0.1063
Trypanosoma brucei	protein kinase, putative	0.0047	0.0645	0.5
Trichomonas vaginalis	cdc25b, putative	0.0118	0.4465	1
Brugia malayi	intracellular kinase	0.0047	0.0645	0.0558
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0118	0.4465	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0047	0.0645	0.5
Plasmodium falciparum	glycogen synthase kinase 3	0.0047	0.0645	0.5
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0047	0.0645	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0051	0.0861	0.1063
Echinococcus granulosus	nmda type glutamate receptor	0.0178	0.7674	0.9482
Entamoeba histolytica	rodhanase-like domain containing protein	0.0118	0.4465	1
Brugia malayi	Rhodanese-like domain containing protein	0.0118	0.4465	1
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.0118	0.4465	0.4223
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0118	0.4465	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.4465	1
Entamoeba histolytica	rodhanase-like domain containing protein	0.0118	0.4465	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0186	0.8094	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0047	0.0645	0.0797
Echinococcus granulosus	glutamate receptor NMDA	0.017	0.7233	0.8937
Echinococcus granulosus	glutamate receptor 2	0.0051	0.0861	0.1063
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0051	0.0861	0.1063
Giardia lamblia	Kinase, CMGC GSK	0.0047	0.0645	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0051	0.0861	0.1063
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0051	0.0861	0.1063
Loa Loa (eye worm)	hypothetical protein	0.0109	0.3968	0.877
Entamoeba histolytica	rodhanase-like domain containing protein	0.0118	0.4465	1
Echinococcus multilocularis	protein kinase shaggy	0.0047	0.0645	0.0797
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0118	0.4465	1
Onchocerca volvulus		0.0118	0.4465	1
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0047	0.0645	0.5
Echinococcus granulosus	protein kinase shaggy	0.0047	0.0645	0.0797
Onchocerca volvulus		0.0118	0.4465	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.4465	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0043	0.0419	0.0518
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0051	0.0861	0.1063
Trichomonas vaginalis	cdc25c, putative	0.0118	0.4465	1
Giardia lamblia	Kinase, CMGC GSK	0.0047	0.0645	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.0186	0.8094	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0047	0.0645	0.5
Echinococcus multilocularis	glutamate receptor NMDA	0.017	0.7233	0.8937
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0047	0.0645	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0109	0.3968	0.877
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0051	0.0861	0.1063
Onchocerca volvulus		0.0118	0.4465	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 95 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as inhibition of bacterial growth at 1 to 100 ug/ml after 7 days by resazurin method	ChEMBL.	21489660
IZ (functional)	= 10 mm	Antifungal activity against Candida albicans after 3 to 4 days by serial plate dilution method	ChEMBL.	20542604
IZ (functional)	= 18 mm	Antibacterial activity against Escherichia coli ATTC 25922 after 3 to 4 days by serial plate dilution method	ChEMBL.	20542604
MIC (functional)	= 0.1 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 after 18 to 24 hrs by serial plate dilution method	ChEMBL.	21489660
MIC (functional)	= 0.625 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 7 days by resazurin method	ChEMBL.	21489660
MIC (functional)	= 6.25 ug ml-1	Antifungal activity against Candida albicans after 3 to 4 days by serial plate dilution method	ChEMBL.	20542604
MIC (functional)	= 6.25 ug ml-1	Antibacterial activity against Escherichia coli ATTC 25922 after 3 to 4 days by serial plate dilution method	ChEMBL.	20542604

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: CHEMBL1241982

Bibliographic References

No literature references available for this target.

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Detailed information for compound 984825