TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 228.25 | Formula: C12H12N4O
H donors: 1 H acceptors: 3 LogP: 1.75 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)C(=O)c1nnn2c1NCC2
InChi: 1S/C12H12N4O/c1-8-2-4-9(5-3-8)11(17)10-12-13-6-7-16(12)15-14-10/h2-5,13H,6-7H2,1H3
InChiKey: AJMYXBZLXRPCQK-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
Giardia lamblia	Diphosphomevalonate decarboxylase	0.0665	1	1
Trichomonas vaginalis	galactokinase, putative	0.0305	0.4063	0.3545
Mycobacterium ulcerans	diphosphomevalonate decarboxylase	0.0665	1	1
Mycobacterium ulcerans	homoserine kinase	0.0305	0.4063	0.3545
Toxoplasma gondii	GHMP kinase, putative	0.0305	0.4063	1
Trypanosoma cruzi	mevalonate-diphosphate decarboxylase, putative	0.0665	1	1
Trypanosoma cruzi	Putative Phosphatase/Protein of unknown function DUF89, putative	0.0119	0.1002	0.0217
Plasmodium vivax	proliferating cell nuclear antigen, putative	0.0108	0.0821	1
Plasmodium falciparum	proliferating cell nuclear antigen 1	0.0108	0.0821	1
Loa Loa (eye worm)	hypothetical protein	0.0536	0.7875	1
Leishmania major	mevalonate kinase, putative	0.0305	0.4063	0.3545
Toxoplasma gondii	GHMP kinase, N-terminal domain-containing protein	0.0305	0.4063	1
Leishmania major	proliferative cell nuclear antigen (PCNA), putative	0.0108	0.0821	0.002
Trypanosoma cruzi	homoserine kinase	0.0305	0.4063	0.3545
Trichomonas vaginalis	galactokinase, putative	0.0305	0.4063	0.3545
Echinococcus granulosus	Mevalonate galactokinase	0.0305	0.4063	0.3545
Trypanosoma brucei	mevalonate kinase, putative	0.0305	0.4063	0.3545
Trypanosoma cruzi	phosphomevalonate kinase protein, putative	0.0129	0.1175	0.0405
Trypanosoma brucei	Putative Phosphatase/Protein of unknown function DUF89, putative	0.0119	0.1002	0.0217
Leishmania major	galactokinase-like protein	0.0305	0.4063	0.3545
Echinococcus multilocularis	galactokinase	0.0305	0.4063	0.3545
Echinococcus multilocularis	N acetylgalactosamine kinase	0.0305	0.4063	0.3545
Leishmania major	fucose kinase, putative	0.0129	0.1175	0.0405
Loa Loa (eye worm)	proliferating cell nuclear antigen	0.0108	0.0821	0.0026
Leishmania major	homoserine kinase, putative	0.0305	0.4063	0.3545
Loa Loa (eye worm)	diphosphomevalonate decarboxylase	0.0536	0.7875	1
Trypanosoma brucei	mevalonate-diphosphate decarboxylase	0.0665	1	1
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1175	0.0526
Schistosoma mansoni	diphosphomevalonate decarboxylase	0.0665	1	1
Trichomonas vaginalis	diphosphomevalonate decarboxylase, putative	0.0665	1	1
Wolbachia endosymbiont of Brugia malayi	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0305	0.4063	0.5
Trypanosoma brucei	proliferative cell nuclear antigen (PCNA), putative	0.0108	0.0821	0.002
Leishmania major	phosphomevalonate kinase protein, putative	0.0305	0.4063	0.3545
Leishmania major	fucose kinase, putative	0.0129	0.1175	0.0405
Echinococcus multilocularis	diphosphomevalonate decarboxylase	0.0665	1	1
Mycobacterium leprae	PROBABLE HOMOSERINE KINASE THRB	0.0129	0.1175	0.2892
Trypanosoma cruzi	proliferative cell nuclear antigen (PCNA), putative	0.0108	0.0821	0.002
Trichomonas vaginalis	galactokinase, putative	0.0175	0.1938	0.1234
Brugia malayi	proliferating cell nuclear antigen (PCNA)	0.0108	0.0821	0.002
Trichomonas vaginalis	galactokinase, putative	0.0129	0.1175	0.0405
Leishmania major	hypothetical protein, conserved	0.0119	0.1002	0.0217
Trypanosoma brucei	phosphomevalonate kinase protein, putative	0.0305	0.4063	0.3545
Mycobacterium tuberculosis	Probable galactokinase GalK (galactose kinase)	0.0305	0.4063	1
Trypanosoma cruzi	fucose kinase, putative	0.0175	0.1938	0.1234
Trichomonas vaginalis	galactokinase, putative	0.0305	0.4063	0.3545
Trypanosoma cruzi	galactokinase, putative	0.0175	0.1938	0.1234
Trypanosoma brucei	homoserine kinase	0.0305	0.4063	0.3545
Trichomonas vaginalis	galactokinase, putative	0.0305	0.4063	0.3545
Trypanosoma cruzi	phosphomevalonate kinase protein, putative	0.0129	0.1175	0.0405
Schistosoma mansoni	mevalonate kinase	0.0305	0.4063	0.3545
Echinococcus multilocularis	Mevalonate galactokinase	0.0305	0.4063	0.3545
Echinococcus multilocularis	proliferating cell nuclear antigen	0.0108	0.0821	0.002
Entamoeba histolytica	proliferating cell nuclear antigen, putative	0.0108	0.0821	0.0057
Schistosoma mansoni	proliferating cell nuclear antigen	0.0108	0.0821	0.002
Echinococcus granulosus	galactokinase	0.0305	0.4063	0.3545
Treponema pallidum	hypothetical protein	0.0305	0.4063	1
Toxoplasma gondii	proliferating cell nuclear antigen PCNA1	0.0108	0.0821	0.0057
Brugia malayi	mevalonate kinase family protein	0.0305	0.4063	0.3545
Schistosoma mansoni	galactokinase	0.0305	0.4063	0.3545
Trichomonas vaginalis	proliferating cell nuclear antigen, putative	0.0108	0.0821	0.002
Trichomonas vaginalis	mevalonate kinase, putative	0.0129	0.1175	0.0405
Mycobacterium ulcerans	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0305	0.4063	0.3545
Echinococcus granulosus	proliferating cell nuclear antigen	0.0108	0.0821	0.002
Echinococcus granulosus	diphosphomevalonate decarboxylase	0.0665	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0129	0.1175	0.0405
Mycobacterium tuberculosis	Probable homoserine kinase ThrB	0.0129	0.1175	0.2892
Giardia lamblia	Mevalonate kinase	0.0305	0.4063	0.3532
Mycobacterium ulcerans	galactokinase	0.0305	0.4063	0.3545
Mycobacterium ulcerans	phosphomevalonate kinase	0.0305	0.4063	0.3545
Trypanosoma brucei	galactokinase-like protein, putative	0.0129	0.1175	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0305	0.4063	0.461
Trypanosoma cruzi	galactokinase, putative	0.0305	0.4063	0.3545
Trypanosoma cruzi	mevalonate-diphosphate decarboxylase, putative	0.0665	1	1
Trypanosoma cruzi	homoserine kinase	0.0305	0.4063	0.3545
Trypanosoma cruzi	Putative Phosphatase/Protein of unknown function DUF89, putative	0.0119	0.1002	0.0217
Mycobacterium tuberculosis	Possible D-alpha-D-heptose-7-phosphate kinase HddA	0.0305	0.4063	1
Echinococcus granulosus	N acetylgalactosamine kinase	0.0305	0.4063	0.3545
Trypanosoma cruzi	galactokinase, putative	0.0305	0.4063	0.3545
Chlamydia trachomatis	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0129	0.1175	0.5
Trypanosoma brucei	mevalonate diphosphate decarboxylase	0.0665	1	1
Mycobacterium leprae	Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase)	0.0305	0.4063	1
Mycobacterium ulcerans	mevalonate kinase, Erg12	0.0305	0.4063	0.3545
Loa Loa (eye worm)	galactokinase	0.0305	0.4063	0.461
Entamoeba histolytica	galactokinase, putative	0.0305	0.4063	1
Trichomonas vaginalis	proliferating cell nuclear antigen, putative	0.0108	0.0821	0.002
Trypanosoma cruzi	fucose kinase, putative	0.0175	0.1938	0.1234
Trypanosoma cruzi	galactokinase-like protein, putative	0.0175	0.1938	0.1234
Leishmania major	mevalonate-diphosphate decarboxylase, putative	0.0665	1	1
Trypanosoma cruzi	mevalonate kinase, putative	0.0305	0.4063	0.3545
Onchocerca volvulus		0.0665	1	0.5
Schistosoma mansoni	proliferating cell nuclear antigen	0.0108	0.0821	0.002
Trypanosoma cruzi	proliferative cell nuclear antigen (PCNA), putative	0.0108	0.0821	0.002
Brugia malayi	galactokinase family protein	0.0305	0.4063	0.3545

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9.4 ug ml-1	Cytotoxicity against human K562 cells by MTT assay	ChEMBL.	20655212
IC50 (functional)	> 200 ug ml-1	Cytotoxicity against human SKOV3 cells by MTT assay	ChEMBL.	20655212
IC50 (functional)	> 200 ug ml-1	Cytotoxicity against human HL60 cells by MTT assay	ChEMBL.	20655212
IC50 (functional)	> 200 ug ml-1	Cytotoxicity against human A431 cells by MTT assay	ChEMBL.	20655212
IC50 (functional)	> 200 ug ml-1	Cytotoxicity against human A549 cells by MTT assay	ChEMBL.	20655212
IC50 (functional)	> 200 ug ml-1	Cytotoxicity against human HepG2 cells by MTT assay	ChEMBL.	20655212

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20655212

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: CHEMBL1221797

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1171607