TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 361.826 | Formula: C17H20ClN5O2
H donors: 3 H acceptors: 2 LogP: 3.19 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)Nc1cc2NC(C)C(=Nc2c(n1)N)c1ccccc1.Cl
InChi: 1S/C17H19N5O2.ClH/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11;/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23);1H
InChiKey: FFAFNCKAJVHXRP-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 multilocularis	protein farnesyltransferase subunit beta	0.0146	0.3388	0.3388
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0123	0.2774	0.2774
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0043	0.5
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0043	0.0043
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0122	0.2757	0.4751
Giardia lamblia	Rab geranylgeranyltransferase	0.0062	0.1192	0.2998
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0062	0.1192	0.3436
Trichomonas vaginalis	protein farnesyltransferase beta subunit, putative	0.0062	0.1192	0.2012
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0738	0.0738
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0146	0.3388	1
Plasmodium vivax	geranylgeranyl transferase type2 beta subunit, putative	0.0062	0.1192	0.2998
Giardia lamblia	Prenyltransferase	0.0146	0.3388	0.8725
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0146	0.3388	0.5855
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.0165	0.3877	0.3877
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0237	0.5756	1
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.0146	0.3388	0.8725
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0165	0.3877	0.6711
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0123	0.2774	1
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0043	0.0677	0.1896
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1192	0.1192
Echinococcus multilocularis	Rab geranylgeranyltransferase, beta subunit	0.0062	0.1192	0.1192
Trypanosoma cruzi	geranylgeranyl transferase type II beta subunit, putative	0.0062	0.1192	0.3436
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0165	0.3877	0.6711
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.0237	0.5756	0.5756
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0146	0.3388	1
Brugia malayi	Probable protein farnesyltransferase beta subunit, putative	0.0062	0.1192	0.2071
Leishmania major	geranylgeranyltransferase, putative	0.0062	0.1192	0.3436
Echinococcus multilocularis	geranylgeranyl transferase type 2 subunit alpha	0.0043	0.0677	0.0677
Echinococcus granulosus	geranylgeranyl transferase type 2 subunit alpha	0.0043	0.0677	0.0677
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.2653	0.2653
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0165	0.3877	0.6735
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.0165	0.3877	0.6711
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0146	0.3388	0.5855
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0738	0.0738
Schistosoma mansoni	ap endonuclease	0.0019	0.0043	0.0043
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.0146	0.3388	0.3388
Plasmodium vivax	protein prenyltransferase alpha subunit, putative	0.0043	0.0677	0.1655
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.0062	0.1192	0.4209
Toxoplasma gondii	aldehyde dehydrogenase	0.0123	0.2774	0.8164
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0738	0.0738
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0237	0.5756	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0738	0.0738
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0123	0.2774	0.8164
Brugia malayi	MH2 domain containing protein	0.0118	0.2653	0.461
Giardia lamblia	Rab geranylgeranyltransferase	0.0165	0.3877	1
Plasmodium falciparum	geranylgeranyltransferase, putative	0.0062	0.1192	0.2998
Echinococcus multilocularis	geranylgeranyl transferase type I beta subunit	0.0237	0.5756	0.5756
Plasmodium falciparum	protein farnesyltransferase subunit alpha	0.0165	0.3877	1
Entamoeba histolytica	Rab geranylgeranyltransferase alpha subunit, putative	0.0043	0.0677	0.111
Toxoplasma gondii	Rab geranylgeranyl transferase type II beta subunit, putative	0.0062	0.1192	0.3436
Entamoeba histolytica	geranylgeranyl transferase beta subunit	0.0237	0.5756	1
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.0146	0.3388	0.5855
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0165	0.3877	0.6711
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.0146	0.3388	0.8725
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.2653	0.2653
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0146	0.3388	0.3388
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0043	0.0677	0.0677
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.0146	0.3388	0.3388
Plasmodium falciparum	geranylgeranyl transferase type2 beta subunit, putative	0.0062	0.1192	0.2998
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.0165	0.3877	0.3877
Trypanosoma brucei	protein farnesyltransferase alpha subunit, putative	0.0043	0.0677	0.1896
Plasmodium vivax	prenyltransferase alpha subunit, putative	0.0165	0.3877	1
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0043	0.0677	0.1896
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.2774	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.1192	0.3436
Onchocerca volvulus		0.0043	0.0677	1
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0043	0.0677	0.111
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1192	0.1192
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0738	0.0738
Toxoplasma gondii	hypothetical protein	0.0043	0.0677	0.1896
Schistosoma mansoni	geranylgeranyl transferase type II beta subunit	0.0062	0.1192	0.1192
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0165	0.3877	0.3877
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0043	0.0677	0.1896
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0043	0.0043
Schistosoma mansoni	ap endonuclease	0.0019	0.0043	0.0043
Echinococcus granulosus	protein prenyltransferase alpha subunit	0.0043	0.0677	0.0677
Leishmania major	farnesyltransferase beta subunit	0.0146	0.3388	1
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0043	0.0677	0.1176
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.0146	0.3388	0.5855
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.0165	0.3877	0.3877
Toxoplasma gondii	hypothetical protein	0.0122	0.2757	0.8114
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0146	0.3388	0.5855
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0084	0.1753	0.4461
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0043	0.0074
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0237	0.5756	0.5756
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0677	0.1896
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0738	0.0738
Echinococcus multilocularis	protein prenyltransferase alpha subunit	0.0043	0.0677	0.0677
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0043	0.0677	0.0677
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0146	0.3388	0.5855
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.2774	1
Trypanosoma cruzi	Protein prenyltransferase alpha subunit repeat, putative	0.0043	0.0677	0.1896
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0146	0.3388	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0043	0.5
Plasmodium vivax	geranylgeranyltransferase, putative	0.0062	0.1192	0.2998
Loa Loa (eye worm)	hypothetical protein	0.0165	0.3877	0.3877
Echinococcus granulosus	geranylgeranyl transferase type I beta subunit	0.0237	0.5756	0.5756
Schistosoma mansoni	aldehyde dehydrogenase	0.0123	0.2774	0.2774
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.0146	0.3388	0.5855
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0738	0.0738
Leishmania major	protein farnesyltransferase alpha subunit, putative	0.0043	0.0677	0.1896
Giardia lamblia	Rab geranylgeranyltransferase	0.0043	0.0677	0.1655
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0677	0.1896
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0123	0.2774	0.2774
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.0146	0.3388	1
Trypanosoma cruzi	lanosterol synthase, putative	0.0062	0.1192	0.3436
Plasmodium falciparum	geranylgeranyl transferase type-2 subunit alpha, putative	0.0043	0.0677	0.1655
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0738	0.0738
Entamoeba histolytica	Rab geranylgeranyltransferase beta subunit, putative	0.0062	0.1192	0.2012
Schistosoma mansoni	aldehyde dehydrogenase	0.0123	0.2774	0.2774
Trypanosoma brucei	geranylgeranyl transferase type II beta subunit, putative	0.0062	0.1192	0.3436
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.1192	0.3436
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0738	0.1282
Trypanosoma cruzi	lanosterol synthase, putative	0.0062	0.1192	0.3436
Trichomonas vaginalis	protein farnesyltransferase beta subunit, putative	0.0062	0.1192	0.2012
Trypanosoma brucei	lanosterol synthase	0.0062	0.1192	0.3436
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0043	0.0043
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.2774	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0677	0.1896
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.0237	0.5756	0.5756
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0043	0.0677	0.1896
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0146	0.3388	0.5886

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.51 nM	The compound was tested in vitro for growth of inhibitory activity against lymphoid leukemia L1210 cells	ChEMBL.	2795608
ILS (functional)	= 75 %	Increase in the life span of mice implanted with lymphocytic leukemia P388 at the highest nontoxic dose of 1 mg/Kg given to the compound intraperitonialy	ChEMBL.	2795608
MI0.5 (functional)	= 1.5 nM	Mitotic index (fraction of cells in mitosis divided by total cells ) for cultured lymphoid leukemia L1210 cells	ChEMBL.	2795608

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	2795608

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: CHEMBL544299

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1179137