TDR Targets

Basic information

Technical information

TDR Targets ID: 1418774
Name: 1-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[2, 3-b]quinoxaline
MW: 214.266 | Formula: C12H14N4
H donors: 1 H acceptors: 2 LogP: 2.11 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCCNc2c1nc1ccccc1n2
InChi: 1S/C12H14N4/c1-16-8-4-7-13-11-12(16)15-10-6-3-2-5-9(10)14-11/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
InChiKey: YJLITRCYCXZSDU-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

SMR000354416
MLS001018230
ZINC03374738

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	growth factor, augmenter of liver regeneration	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	Get druggable targets OG5_127535	All targets in OG5_127535
Trypanosoma congolense	ERV/ALR sulfhydryl oxidase domain-containing protein	Get druggable targets OG5_127535	All targets in OG5_127535
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Leishmania mexicana	hypothetical protein, conserved	Get druggable targets OG5_127535	All targets in OG5_127535
Trypanosoma brucei gambiense	hypothetical protein, conserved	Get druggable targets OG5_127535	All targets in OG5_127535
Toxoplasma gondii	Erv1 / Alr family protein	Get druggable targets OG5_127535	All targets in OG5_127535
Leishmania braziliensis	hypothetical protein, conserved	Get druggable targets OG5_127535	All targets in OG5_127535
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	Get druggable targets OG5_127535	All targets in OG5_127535
Schistosoma japonicum	FAD-linked sulfhydryl oxidase ALR, putative	Get druggable targets OG5_127535	All targets in OG5_127535
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	Get druggable targets OG5_127535	All targets in OG5_127535
Brugia malayi	Augmenter of liver regeneration	Get druggable targets OG5_127535	All targets in OG5_127535
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	Get druggable targets OG5_127535	All targets in OG5_127535
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Babesia bovis	human hepatopoietin-like protein, putative	Get druggable targets OG5_127535	All targets in OG5_127535
Loa Loa (eye worm)	hepatopoietin HPO2	Get druggable targets OG5_127535	All targets in OG5_127535
Candida albicans	similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase	Get druggable targets OG5_127535	All targets in OG5_127535
Candida albicans	hypothetical protein	Get druggable targets OG5_127535	All targets in OG5_127535
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Leishmania major	hypothetical protein, conserved	Get druggable targets OG5_127535	All targets in OG5_127535
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_127535	All targets in OG5_127535
Neospora caninum	hypothetical protein	Get druggable targets OG5_127535	All targets in OG5_127535
Toxoplasma gondii	Erv1 / Alr family protein	Get druggable targets OG5_127535	All targets in OG5_127535
Plasmodium berghei	FAD-linked sulfhydryl oxidase ERV1, putative	Get druggable targets OG5_127535	All targets in OG5_127535
Trypanosoma congolense	ERV/ALR sulfhydryl oxidase domain-containing protein	Get druggable targets OG5_127535	All targets in OG5_127535
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	Get druggable targets OG5_127535	All targets in OG5_127535
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Theileria parva	hypothetical protein, conserved	Get druggable targets OG5_127535	All targets in OG5_127535
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	Get druggable targets OG5_127535	All targets in OG5_127535
Leishmania donovani	ERV/ALR sulfhydryl oxidase domain-containing protein	Get druggable targets OG5_127535	All targets in OG5_127535
Leishmania infantum	hypothetical protein, conserved	Get druggable targets OG5_127535	All targets in OG5_127535
Plasmodium knowlesi	FAD-linked sulfhydryl oxidase ERV1, putative	Get druggable targets OG5_127535	All targets in OG5_127535
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	Get druggable targets OG5_127535	All targets in OG5_127535
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	Get druggable targets OG5_127535	All targets in OG5_127535
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Candida albicans	similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase	Get druggable targets OG5_127535	All targets in OG5_127535

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1268	0.5465
Leishmania major	hypothetical protein, conserved	0.0041	0.0961	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0089	0.0366
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0912	0.1682
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0912	0.9491
Mycobacterium ulcerans	lipase LipD	0.004	0.0912	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0912	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0912	0.3034
Leishmania major	hypothetical protein, conserved	0.004	0.0912	0.9491
Loa Loa (eye worm)	hypothetical protein	0.004	0.0912	0.3034
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0041	0.0961	0.4045
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1287	0.4413
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.012	0.0114
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0912	0.5
Toxoplasma gondii	Erv1 / Alr family protein	0.0041	0.0961	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.2246	1
Onchocerca volvulus		0.004	0.0912	0.5
Mycobacterium ulcerans	beta-lactamase	0.004	0.0912	0.5
Brugia malayi	Bromodomain containing protein	0.0046	0.1163	0.2673
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0912	0.9491
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0912	0.3759
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0366	0.1287
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0912	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1268	0.5223
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0912	0.5
Mycobacterium leprae	Probable lipase LipE	0.004	0.0912	0.5
Mycobacterium ulcerans	hypothetical protein	0.004	0.0912	0.5
Trichomonas vaginalis	esterase, putative	0.004	0.0912	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1268	0.5223
Loa Loa (eye worm)	beta-lactamase	0.004	0.0912	0.3034
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0912	0.9491
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0041	0.0961	1
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0041	0.0961	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0089	0.0366
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0041	0.0961	1
Schistosoma mansoni	hypothetical protein	0.0025	0.027	0.1112
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0366	0.1287
Loa Loa (eye worm)	hypothetical protein	0.004	0.0912	0.3034
Echinococcus granulosus	zinc finger protein	0.0024	0.0216	0.0592
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1268	0.3084
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.027	0.0667
Echinococcus multilocularis	zinc finger protein	0.0024	0.0216	0.0592
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1167	0.3972
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.2246	1
Onchocerca volvulus		0.004	0.0912	0.5
Schistosoma mansoni	zinc finger protein	0.0024	0.0216	0.0891
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0912	0.5
Toxoplasma gondii	Erv1 / Alr family protein	0.0041	0.0961	1
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0041	0.0961	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1268	0.5223
Loa Loa (eye worm)	hypothetical protein	0.004	0.0912	0.3034
Loa Loa (eye worm)	hepatopoietin HPO2	0.0041	0.0961	0.3214
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0912	0.5
Brugia malayi	Augmenter of liver regeneration	0.0041	0.0961	0.1875
Brugia malayi	beta-lactamase family protein	0.004	0.0912	0.1682
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0366	0.151
Loa Loa (eye worm)	hypothetical protein	0.0085	0.2804	1
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0041	0.0961	1
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0041	0.0961	1
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0041	0.0961	0.4045
Loa Loa (eye worm)	hypothetical protein	0.004	0.0912	0.3034
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1268	0.4343
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0912	0.3034
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1268	0.5465
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0089	0.0366
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0912	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0089	0.0366
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.1044	0.4427
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0912	0.3759
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.1044	0.4427
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0912	0.3818
Brugia malayi	beta-lactamase	0.004	0.0912	0.1682
Brugia malayi	beta-lactamase family protein	0.004	0.0912	0.1682
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0912	0.5
Onchocerca volvulus		0.004	0.0912	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0912	0.3034
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1268	0.5465
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1268	0.5465
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0912	0.3818
Schistosoma mansoni	bromodomain containing protein	0.0076	0.2427	1
Brugia malayi	Bromodomain containing protein	0.0091	0.302	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1383	0.4769

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (binding)	= 9.269 uM	PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]	ChEMBL.	No reference
Potency (functional)	0.1169 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)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (binding)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	23.9341 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1571316

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 1418774