TDR Targets

Basic information

Technical information

TDR Targets ID: 1640798
Name: (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)met hylidene]-6-(pyridin-4-ylmethylidene)piperazi ne-2,5-dione
MW: 337.376 | Formula: C18H19N5O2
H donors: 3 H acceptors: 4 LogP: 1.75 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=c1[nH]/c(=C\c2nc[nH]c2C(C)(C)C)/c(=O)[nH]/c/1=C\c1ccncc1
InChi: 1S/C18H19N5O2/c1-18(2,3)15-12(20-10-21-15)9-14-17(25)22-13(16(24)23-14)8-11-4-6-19-7-5-11/h4-10H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b13-8-,14-9-
InChiKey: FZLYGPMAOTWRNY-QKPPEBSVSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylene]-6-(4-pyridylmethylene)piperazine-2,5-dione
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylene]-6-(4-pyridylmethylene)piperazine-2,5-quinone

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
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0143	0.061	0.062
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0143	0.061	0.105
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0322	0.3348	0.3348
Entamoeba histolytica	hypothetical protein	0.036	0.3929	0.6924
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.015	0.0719	0.0719
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0252	0.2278	0.4002
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0474	0.5667	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0104	0.0017	0.0017
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0474	0.5667	1
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.0289	0.2839	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0285	0.278	0.489
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0342	0.3658	0.6444
Brugia malayi	Carboxyl transferase domain containing protein	0.0732	0.9595	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0474	0.5667	1
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.0758	1	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0327	0.3423	0.3423
Echinococcus multilocularis	serine protein kinase ATM	0.0104	0.0017	0.0017
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0143	0.061	0.1077
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.0289	0.2839	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0343	0.3663	0.3663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.2119	0.3721
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.0895	0.1554
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0289	0.2839	0.2839
Trypanosoma cruzi	acetyl-CoA carboxylase	0.0469	0.5594	0.9871
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0138	0.054	0.054
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0161	0.0895	0.0895
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0549	0.6803	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.291	0.512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.3348	0.5896
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0423	0.4887	0.4887
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0627	0.8004	0.8004
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.0289	0.2839	0.2839
Toxoplasma gondii	FATC domain-containing protein	0.0104	0.0017	0.0017
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0457	0.5402	0.5402
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0457	0.5402	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0342	0.3658	0.6444
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0138	0.054	0.054
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.036	0.3929	0.6924
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0193	0.1375	0.1375
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0423	0.4887	0.4887
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0138	0.054	0.0927
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0161	0.0895	0.0895
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0138	0.054	0.054
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.0732	0.9595	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0265	0.247	0.4341
Trypanosoma cruzi	target of rapamycin kinase 3	0.0343	0.3663	0.6464
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0143	0.061	0.061
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0419	0.4831	0.8521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.3348	0.5896
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0289	0.2839	0.2839
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0289	0.2839	0.2839
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0262	0.2434	0.4278
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.3348	0.5896
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0423	0.4887	0.8623
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0262	0.2434	0.4277
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.0289	0.2839	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0365	0.4009	0.7065
Leishmania major	acetyl-CoA carboxylase, putative	0.0758	1	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0627	0.8004	0.8004
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.0289	0.2839	0.2839
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0423	0.4887	0.4887
Loa Loa (eye worm)	phosphatidylinositol 3	0.0161	0.0895	0.0917
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0143	0.061	0.061
Giardia lamblia	GTOR	0.0423	0.4887	1
Chlamydia trachomatis	biotin carboxylase	0.0262	0.2433	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0289	0.2839	0.5009
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0252	0.2278	0.4002
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0138	0.054	0.054
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.034	0.3626	0.6387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0342	0.3658	0.6444
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0252	0.2278	0.2361
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.0895	0.1554
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0252	0.2278	0.4002
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.0289	0.2839	1
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0143	0.061	0.105
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0143	0.061	0.105
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0226	0.1888	0.3308
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0104	0.0017	0.003
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0104	0.0017	0.0017
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.0289	0.2839	0.2839
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.3348	0.5896
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0265	0.247	0.4341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.2124	0.3729
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0262	0.2434	0.4278
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0104	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0147	0.0135
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0143	0.061	0.1077
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0423	0.4887	0.8619
Loa Loa (eye worm)	hypothetical protein	0.0457	0.5402	0.5622
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0128	0.0392	0.0664
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0461	0.5464	0.5688
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0627	0.8004	0.8004
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0423	0.4887	0.4887
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.0289	0.2839	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0252	0.2278	0.402
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0147	0.023
Loa Loa (eye worm)	phosphatidylinositol 3	0.0513	0.6266	0.6525
Echinococcus multilocularis	Zinc finger, PHD finger	0.0138	0.054	0.054
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0342	0.3658	0.6444
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0342	0.3658	0.6444
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0143	0.061	0.061
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.0289	0.2839	1
Schistosoma mansoni	acetyl-CoA carboxylase	0.0758	1	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0289	0.2839	0.5009
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0423	0.4887	0.8619
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0104	0.0017	0.003
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0474	0.5667	1
Echinococcus granulosus	serine protein kinase ATM	0.0104	0.0017	0.0017
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.034	0.3626	0.6387
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0252	0.2278	0.2278
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0265	0.247	0.4341
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0161	0.0895	0.1579
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.0758	1	1
Brugia malayi	SH2 domain containing protein	0.0302	0.3037	0.3154
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0104	0.0017	0.0017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0492	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0302	0.3037	0.3154
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.2124	0.3729
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0423	0.4887	0.8619
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0112	0.0147	0.0147
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0161	0.0895	0.0895
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0549	0.6803	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0423	0.4887	0.8619
Trypanosoma brucei	acetyl-CoA carboxylase	0.0758	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0474	0.5667	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0423	0.4887	0.4887
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0289	0.2839	0.2839
Schistosoma mansoni	pyruvate carboxylase	0.0289	0.2839	0.2839
Toxoplasma gondii	pyruvate carboxylase	0.0289	0.2839	0.2839
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.3348	0.5896
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0161	0.0895	0.0895
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0323	0.336	0.5917
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0161	0.0895	0.0895
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0143	0.061	0.061
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0161	0.0895	0.1579
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0161	0.0895	0.0895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0423	0.4887	0.8619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.2119	0.3721
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0143	0.061	0.061
Loa Loa (eye worm)	phosphatidylinositol 3	0.0197	0.1442	0.1488
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0104	0.0017	0.0017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.0895	0.1554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.0895	0.1554
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0153	0.0769	0.0786
Mycobacterium ulcerans	pyruvate carboxylase	0.0289	0.2839	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.3348	0.5896
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.3348	0.5896
Leishmania major	carboxylase, putative	0.0289	0.2839	0.2839
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.0289	0.2839	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0423	0.4887	0.5085
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0252	0.2278	0.4002
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0216	0.1721	0.1721
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0423	0.4887	0.4887
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0161	0.0895	0.0917
Trypanosoma brucei	unspecified product	0.019	0.1329	0.1329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.2124	0.3729
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0343	0.3663	0.3663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.2119	0.3721
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0143	0.061	0.062
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.0758	1	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0161	0.0895	0.0895
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0197	0.1442	0.2545
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0423	0.4887	0.4887
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0474	0.5667	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0423	0.4887	0.8623
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.0129	0.0405	0.0687
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0423	0.4887	0.5085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.0895	0.1554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.2124	0.3729
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0169	0.1006	0.1341
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0474	0.5667	0.5899

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 548 nM	Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplate fluorometer analysis	ChEMBL.	22185476

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22185476

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: CHEMBL2022201

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 1640798