TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.411 | Formula: C15H20N4OS
H donors: 2 H acceptors: 3 LogP: 2.86 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCC(C(=O)NC1CCCC1)Sc1nc2c(n1)ccc[nH]2
InChi: 1S/C15H20N4OS/c1-2-12(14(20)17-10-6-3-4-7-10)21-15-18-11-8-5-9-16-13(11)19-15/h5,8-10,12H,2-4,6-7H2,1H3,(H,17,20)(H,16,18,19)
InChiKey: HDXWPESWTBSMDR-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
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Giardia lamblia	Fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Treponema pallidum	fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.8 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium ulcerans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	26.9 %
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0097	0.2204	0.2987
Trypanosoma cruzi	galactokinase, putative	0.0308	0.7379	1
Echinococcus multilocularis	cpg binding protein	0.0031	0.0586	0.0794
Trypanosoma brucei	galactokinase-like protein, putative	0.0194	0.4586	1
Schistosoma mansoni	galactokinase	0.0167	0.3905	1
Schistosoma mansoni	cpg binding protein	0.003	0.0545	0.1395
Trichomonas vaginalis	galactokinase, putative	0.0053	0.1112	0.015
Loa Loa (eye worm)	hypothetical protein	0.0124	0.2869	0.7316
Echinococcus granulosus	N acetylgalactosamine kinase	0.0167	0.3905	0.5292
Trichomonas vaginalis	conserved hypothetical protein	0.0053	0.1112	0.015
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2204	0.161
Toxoplasma gondii	GHMP kinase, N-terminal domain-containing protein	0.0167	0.3905	1
Trypanosoma brucei	phosphomevalonate kinase protein, putative	0.0124	0.2869	0.5056
Trichomonas vaginalis	galactokinase, putative	0.0167	0.3905	0.3884
Trypanosoma cruzi	homoserine kinase	0.0124	0.2869	0.2803
Echinococcus multilocularis	Mevalonate galactokinase	0.0124	0.2869	0.3888
Mycobacterium ulcerans	galactokinase	0.0308	0.7379	0.7051
Brugia malayi	CXXC zinc finger family protein	0.003	0.0545	0.1303
Trichomonas vaginalis	galactokinase, putative	0.0072	0.1576	0.077
Mycobacterium ulcerans	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0415	1	1
Echinococcus multilocularis	N acetylgalactosamine kinase	0.0167	0.3905	0.5292
Plasmodium vivax	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative	0.0291	0.6951	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2204	0.161
Echinococcus granulosus	cpg binding protein	0.0031	0.0586	0.0794
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1112	0.2767
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2204	0.161
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0097	0.2204	0.2987
Trichomonas vaginalis	galactokinase, putative	0.0167	0.3905	0.3884
Trichomonas vaginalis	mevalonate kinase, putative	0.0053	0.1112	0.015
Schistosoma mansoni	cpg binding protein	0.0031	0.0586	0.1501
Trypanosoma cruzi	fucose kinase, putative	0.0072	0.1576	0.074
Schistosoma mansoni	serine/threonine protein kinase	0.0097	0.2204	0.5644
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0172	0.405	0.4688
Brugia malayi	diphosphomevalonate decarboxylase family protein	0.0053	0.1112	0.2772
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.8479	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.8479	1
Giardia lamblia	Mevalonate kinase	0.0124	0.2869	0.2384
Mycobacterium tuberculosis	Possible D-alpha-D-heptose-7-phosphate kinase HddA	0.0124	0.2869	0.2803
Mycobacterium ulcerans	hypothetical protein	0.0217	0.515	0.4543
Onchocerca volvulus		0.0053	0.1112	0.3421
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.8479	1
Trypanosoma cruzi	homoserine kinase	0.0124	0.2869	0.2803
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0097	0.2204	0.5594
Brugia malayi	mevalonate kinase family protein	0.0124	0.2869	0.7318
Echinococcus granulosus	galactokinase	0.0308	0.7379	1
Plasmodium falciparum	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative	0.0291	0.6951	0.5
Giardia lamblia	Kinase, PLK	0.0097	0.2204	0.1482
Echinococcus multilocularis	galactokinase	0.0308	0.7379	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.8479	1
Trichomonas vaginalis	galactokinase, putative	0.0167	0.3905	0.3884
Brugia malayi	galactokinase family protein	0.0167	0.3905	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0172	0.405	0.3305
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.8479	1
Trypanosoma brucei	homoserine kinase	0.0124	0.2869	0.5056
Trypanosoma cruzi	galactokinase-like protein, putative	0.0255	0.6086	0.7938
Echinococcus granulosus	Mevalonate galactokinase	0.0124	0.2869	0.3888
Trypanosoma brucei	polo-like protein kinase	0.0097	0.2204	0.3142
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2204	0.161
Leishmania major	phosphomevalonate kinase protein, putative	0.0124	0.2869	0.2803
Leishmania major	mevalonate kinase, putative	0.0124	0.2869	0.2803
Chlamydia trachomatis	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0343	0.8244	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.8479	1
Trichomonas vaginalis	galactokinase, putative	0.0167	0.3905	0.3884
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0044	0.006
Leishmania major	galactokinase-like protein	0.0308	0.7379	1
Trypanosoma cruzi	fucose kinase, putative	0.0072	0.1576	0.074
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2204	0.161
Brugia malayi	serine/threonine-protein kinase plk-2	0.0097	0.2204	0.5597
Wolbachia endosymbiont of Brugia malayi	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.0415	1	0.5
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.8479	1
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2204	0.161
Trichomonas vaginalis	diphosphomevalonate decarboxylase, putative	0.0053	0.1112	0.015
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0545	0.1297
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.2204	0.1742
Mycobacterium ulcerans	homoserine kinase	0.0124	0.2869	0.1976
Loa Loa (eye worm)	galactokinase	0.0167	0.3905	1
Trypanosoma cruzi	mevalonate kinase, putative	0.0124	0.2869	0.2803
Trypanosoma cruzi	galactokinase, putative	0.0255	0.6086	0.7938
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.8479	1
Mycobacterium tuberculosis	Probable galactokinase GalK (galactose kinase)	0.0308	0.7379	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0044	0.006
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.8479	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.2204	0.1742
Mycobacterium tuberculosis	Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase)	0.0291	0.6951	0.9318
Mycobacterium ulcerans	phosphomevalonate kinase	0.0124	0.2869	0.1976
Trypanosoma cruzi	galactokinase, putative	0.0308	0.7379	1
Schistosoma mansoni	mevalonate kinase	0.0124	0.2869	0.7346
Toxoplasma gondii	GHMP kinase, putative	0.0124	0.2869	0.6178
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2204	0.161
Treponema pallidum	fructose-bisphosphate aldolase	0.0353	0.8479	0.6114
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.1357	0.3476
Leishmania major	homoserine kinase, putative	0.0124	0.2869	0.2803
Echinococcus multilocularis	diphosphomevalonate decarboxylase	0.0053	0.1112	0.1508
Giardia lamblia	Fructose-bisphosphate aldolase	0.0353	0.8479	1
Treponema pallidum	hypothetical protein	0.0415	1	1
Mycobacterium ulcerans	mevalonate kinase, Erg12	0.0124	0.2869	0.1976
Schistosoma mansoni	cpg binding protein	0.0031	0.0586	0.1501
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.8479	1
Trypanosoma brucei	mevalonate kinase, putative	0.0124	0.2869	0.5056
Schistosoma mansoni	kinase	0.0049	0.1032	0.2642
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0097	0.2204	1
Schistosoma mansoni	diphosphomevalonate decarboxylase	0.0053	0.1112	0.2849
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0172	0.405	0.3305
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0097	0.2204	0.1742
Echinococcus granulosus	diphosphomevalonate decarboxylase	0.0053	0.1112	0.1508
Entamoeba histolytica	galactokinase, putative	0.0308	0.7379	0.8246

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5858 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1369978

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 1222243