TDR Targets

Basic information

Technical information

TDR Targets ID: 1313979
Name: N-(2-diethylaminoethyl)-N-([1,3]dioxolo[4,5-f ][1,3]benzothiazol-6-yl)-4-(2,5-dioxopyrrolid in-1-yl)benzamide hydrochloride
MW: 531.024 | Formula: C25H27ClN4O5S
H donors: 0 H acceptors: 4 LogP: 3.9 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCN(CCN(C(=O)c1ccc(cc1)N1C(=O)CCC1=O)c1sc2c(n1)cc1c(c2)OCO1)CC.Cl
InChi: 1S/C25H26N4O5S.ClH/c1-3-27(4-2)11-12-28(25-26-18-13-19-20(34-15-33-19)14-21(18)35-25)24(32)16-5-7-17(8-6-16)29-22(30)9-10-23(29)31;/h5-8,13-14H,3-4,9-12,15H2,1-2H3;1H
InChiKey: YDCCXCCYZHEEPW-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

N-(2-diethylaminoethyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2,5-dioxo-1-pyrrolidinyl)benzamide hydrochloride
N-(2-diethylaminoethyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-succinimido-benzamide hydrochloride

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	doublecortin family protein	0.0038	0.0003	0.002
Schistosoma mansoni	lipoxygenase	0.0107	0.0121	0.082
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.0016	0.2473
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0128	0.0157	0.0157
Leishmania major	extracellular receptor, putative	0.0074	0.0065	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0074	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.0406
Echinococcus multilocularis	RUN	0.0038	0.0003	0.0003
Echinococcus granulosus	lipoxygenase domain containing protein	0.0038	0.0003	0.0003
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0662	0.1069	0.1069
Brugia malayi	hypothetical protein	0.0038	0.0003	0.0025
Brugia malayi	glutathione reductase	0.0046	0.0016	0.0125
Schistosoma mansoni	polycystin 1-related	0.0038	0.0003	0.0022
Schistosoma mansoni	metabotropic glutamate receptor	0.0662	0.1069	0.7256
Mycobacterium tuberculosis	Probable dehydrogenase	0.0104	0.0116	0.01
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.0063	0.975
Echinococcus granulosus	nmda type glutamate receptor	0.0074	0.0065	0.0065
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.0016	1
Echinococcus granulosus	glutamate receptor 2	0.0074	0.0065	0.0065
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0662	0.1069	0.1069
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.0063	0.0063
Brugia malayi	Receptor family ligand binding region containing protein	0.0074	0.0065	0.0504
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0074	0.0065	0.0065
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0116	0.0136	0.0075
Trypanosoma brucei	trypanothione reductase	0.0046	0.0016	1
Echinococcus granulosus	RUN	0.0038	0.0003	0.0003
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0038	0.0255
Brugia malayi	metabotropic glutamate receptor type 2	0.0385	0.0596	0.4627
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.0063	0.0047
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0128	0.0157	0.122
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0074	0.0065	0.0504
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0074	0.0065	0.0065
Plasmodium falciparum	glutathione reductase	0.0046	0.0016	1
Echinococcus multilocularis	Polycystic kidney disease protein	0.0038	0.0003	0.0003
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0074	0.0065	0.0065
Schistosoma mansoni	tyrosine kinase	0.0074	0.0065	0.0441
Plasmodium falciparum	thioredoxin reductase	0.0046	0.0016	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.0063	0.043
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0107	0.0121	0.0121
Entamoeba histolytica	hypothetical protein	0.0074	0.0065	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.0017	0.0017
Schistosoma mansoni	metabotropic glutamate receptor	0.0385	0.0596	0.4046
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0157	0.0982
Plasmodium vivax	glutathione reductase, putative	0.0046	0.0016	1
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0074	0.0065	0.4008
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0074	0.0065	0.0406
Loa Loa (eye worm)	glutathione reductase	0.0046	0.0016	0.01
Mycobacterium tuberculosis	Probable oxidoreductase	0.0116	0.0136	0.012
Onchocerca volvulus		0.0074	0.0065	0.4008
Echinococcus multilocularis	glutamate receptor 2	0.0074	0.0065	0.0065
Trypanosoma cruzi	extracellular receptor, putative	0.0074	0.0065	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0074	0.0065	0.0065
Onchocerca volvulus		0.0058	0.0038	0.2227
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0898	0.1473	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0426	0.2663
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0038	0.0291
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0074	0.0065	0.0406
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.0063	0.0063
Brugia malayi	Thioredoxin reductase	0.0046	0.0016	0.0125
Brugia malayi	Guanylyl cyclase protein 23	0.0074	0.0065	0.0504
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0104	0.0116	0.01
Schistosoma mansoni	protein kinase	0.0074	0.0065	0.0441
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.1661	0.2778	0.2732
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0074	0.0065	0.0065
Brugia malayi	Receptor family ligand binding region containing protein	0.0202	0.0284	0.2205
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0104	0.0116	0.01
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0202	0.0284	0.1775
Mycobacterium tuberculosis	Probable reductase	0.0104	0.0116	0.01
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.0406
Echinococcus multilocularis	tyrosine kinase	0.0074	0.0065	0.0065
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0074	0.0065	0.0406
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.0426	0.0426
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0284	0.1775
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.0406
Onchocerca volvulus		0.0074	0.0065	0.4008
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0074	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0003	0.002
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0074	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.0406
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0972	0.16	0.16
Schistosoma mansoni	lipoxygenase	0.0038	0.0003	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0003	0.002
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.0017	0.0017
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0116	0.0136	0.012
Schistosoma mansoni	rab6-interacting	0.0038	0.0003	0.0022
Schistosoma mansoni	tyrosine kinase	0.0074	0.0065	0.0441
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.0406
Schistosoma mansoni	rab6-interacting	0.0038	0.0003	0.0022
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0104	0.0116	0.01
Schistosoma mansoni	glutamate receptor NMDA	0.0074	0.0065	0.0441
Schistosoma mansoni	hypothetical protein	0.0058	0.0038	0.0255
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0038	0.0003	0.0003
Echinococcus granulosus	glutamate receptor 2	0.0074	0.0065	0.0065
Echinococcus granulosus	lipoxygenase domain containing protein	0.0038	0.0003	0.0003
Onchocerca volvulus	Poor gastrulation protein homolog	0.0128	0.0157	1
Echinococcus granulosus	GPCR family 3 C terminal	0.0128	0.0157	0.0157
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0074	0.0065	0.0065
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0074	0.0065	0.0065
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0104	0.0116	0.01
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.1661	0.2778	0.2767
Echinococcus granulosus	receptor type guanylyl cyclase	0.0074	0.0065	0.0065
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0202	0.0284	0.1775
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0116	0.0136	0.012
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0074	0.0065	0.0065
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0107	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0972	0.16	1
Echinococcus multilocularis	glutamate receptor 2	0.0074	0.0065	0.0065
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.0016	0.01
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.0406
Leishmania major	trypanothione reductase	0.0046	0.0016	0.2473
Brugia malayi	Metabotropic glutamate receptor precursor.	0.079	0.1288	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0003	0.0022
Echinococcus granulosus	Polycystic kidney disease protein	0.0038	0.0003	0.0003
Loa Loa (eye worm)	glutamate receptor	0.0311	0.0469	0.2932
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0972	0.16	0.16
Echinococcus multilocularis	nmda type glutamate receptor	0.0074	0.0065	0.0065
Loa Loa (eye worm)	glutamate receptor	0.079	0.1288	0.805
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.1661	0.2778	1
Brugia malayi	Doublecortin family protein	0.0038	0.0003	0.0025
Brugia malayi	hypothetical protein	0.0038	0.0003	0.0025
Schistosoma mansoni	loxhd1	0.0038	0.0003	0.0022
Schistosoma mansoni	hypothetical protein	0.0128	0.0157	0.1067
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0074	0.0065	0.0406
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.0063	0.043
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0716	0.1161	0.9014
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0128	0.0157	1
Brugia malayi	hypothetical protein	0.0286	0.0426	0.3308
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.0063	1
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.0426	0.0426
Echinococcus granulosus	tyrosine kinase	0.0074	0.0065	0.0065
Brugia malayi	hypothetical protein	0.0074	0.0065	0.0504
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0038	0.0003	0.0003

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.005 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (binding)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1459264

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 1313979