TDR Targets

Basic information

Technical information

TDR Targets ID: 1416871
Name: N-(3-dimethylaminopropyl)-N-(6-methyl-1,3-ben zothiazol-2-yl)-2-(4-methylphenyl)sulfonylace tamide hydrochloride
MW: 482.059 | Formula: C22H28ClN3O3S2
H donors: 0 H acceptors: 4 LogP: 4.96 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCCN(C(=O)CS(=O)(=O)c1ccc(cc1)C)c1sc2c(n1)ccc(c2)C)C.Cl
InChi: 1S/C22H27N3O3S2.ClH/c1-16-6-9-18(10-7-16)30(27,28)15-21(26)25(13-5-12-24(3)4)22-23-19-11-8-17(2)14-20(19)29-22;/h6-11,14H,5,12-13,15H2,1-4H3;1H
InChiKey: MGTSOMHBTZUOSZ-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-(3-dimethylaminopropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(p-tolylsulfonyl)acetamide hydrochloride
N-(3-dimethylaminopropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-tosyl-acetamide hydrochloride
N-(3-dimethylaminopropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-ethanamide hydrochloride

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	Rap guanine nucleotide exchange factor (GEF) 3	Starlite/ChEMBL	No references
Homo sapiens	glutaminase	Starlite/ChEMBL	No references
Homo sapiens	glucosidase, beta, acid	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	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)	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Trichomonas vaginalis	glutaminase, putative	Get druggable targets OG5_129245	All targets in OG5_129245
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Brugia malayi	glutaminase DH11.1	Get druggable targets OG5_129245	All targets in OG5_129245
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Brugia malayi	O-Glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Schistosoma mansoni	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Onchocerca volvulus	Glucosylceramidase homolog	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Loa Loa (eye worm)	glutaminase 2	Get druggable targets OG5_129245	All targets in OG5_129245
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Mycobacterium ulcerans	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.026	0.1992	1
Schistosoma mansoni	tar DNA-binding protein	0.0409	0.3263	0.4784
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0032	0.0049	0.5
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.026	0.1992	1
Schistosoma mansoni	hypothetical protein	0.0055	0.0246	0.0293
Brugia malayi	photoreceptor-specific nuclear receptor	0.0247	0.1878	0.1878
Loa Loa (eye worm)	glutaminase 2	0.033	0.259	0.259
Loa Loa (eye worm)	hypothetical protein	0.0424	0.3391	0.3391
Brugia malayi	Latrophilin receptor protein 2	0.038	0.3014	0.3014
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0032	0.0049	0.0049
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0055	0.0246	0.0246
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.1616	0.6166
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0409	0.3263	0.3263
Brugia malayi	Probable isocitrate dehydrogenase	0.0032	0.0049	0.0049
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0055	0.0246	0.0293
Echinococcus granulosus	tar DNA binding protein	0.0409	0.3263	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.026	0.1992	0.2893
Schistosoma mansoni	apoptosis regulator bax	0.0055	0.0246	0.0293
Schistosoma mansoni	hypothetical protein	0.038	0.3014	0.4414
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0049	0.0049
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.1616	0.6166
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.2434	0.9389
Brugia malayi	N-terminal motif family protein	0.0424	0.3391	0.3391
Schistosoma mansoni	hypothetical protein	0.0055	0.0246	0.0293
Schistosoma mansoni	glutaminase	0.033	0.259	0.3782
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.2434	0.9389
Brugia malayi	TAR-binding protein	0.0409	0.3263	0.3263
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0312	0.2434	0.2434
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.026	0.1992	0.6047
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	0.2434	0.2434
Brugia malayi	RNA recognition motif domain containing protein	0.0409	0.3263	0.3263
Loa Loa (eye worm)	RNA binding protein	0.0409	0.3263	0.3263
Schistosoma mansoni	hypothetical protein	0.038	0.3014	0.4414
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.038	0.3014	0.9227
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1201	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.038	0.3014	0.3014
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.038	0.3014	0.9227
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.026	0.1992	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.026	0.1992	1
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0032	0.0049	0.0049
Brugia malayi	glutaminase DH11.1	0.033	0.259	0.259
Loa Loa (eye worm)	hypothetical protein	0.0247	0.1878	0.1878
Schistosoma mansoni	tar DNA-binding protein	0.0409	0.3263	0.4784
Schistosoma mansoni	hypothetical protein	0.038	0.3014	0.4414
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0032	0.0049	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.026	0.1992	1
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0055	0.0246	0.0613
Brugia malayi	isocitrate dehydrogenase	0.026	0.1992	0.1992
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.1522	0.5797
Schistosoma mansoni	tar DNA-binding protein	0.0409	0.3263	0.4784
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.026	0.1992	1
Brugia malayi	Isocitrate dehydrogenase	0.026	0.1992	0.1992
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.1522	0.5797
Brugia malayi	RNA binding protein	0.0409	0.3263	0.3263
Loa Loa (eye worm)	glutaminase	0.033	0.259	0.259
Brugia malayi	Probable isocitrate dehydrogenase	0.0032	0.0049	0.0049
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.1522	0.5797
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0055	0.0246	0.0613
Loa Loa (eye worm)	isocitrate dehydrogenase	0.026	0.1992	0.1992
Toxoplasma gondii	isocitrate dehydrogenase	0.026	0.1992	1
Schistosoma mansoni	hypothetical protein	0.0821	0.6767	1
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0032	0.0049	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.026	0.1992	0.6047
Loa Loa (eye worm)	hypothetical protein	0.1201	1	1
Trichomonas vaginalis	glutaminase, putative	0.033	0.259	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0821	0.6767	0.6767
Schistosoma mansoni	hypothetical protein	0.038	0.3014	0.4414
Toxoplasma gondii	isocitrate dehydrogenase	0.026	0.1992	1
Leishmania major	isocitrate dehydrogenase, putative	0.0032	0.0049	0.0247
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.2434	0.9389
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.026	0.1992	1
Schistosoma mansoni	tar DNA-binding protein	0.0409	0.3263	0.4784
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.2434	0.9389
Echinococcus granulosus	GPCR family 2	0.038	0.3014	0.9227
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.2434	0.9389
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0055	0.0246	0.0613
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0032	0.0049	0.0049
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0055	0.0246	0.0613
Loa Loa (eye worm)	apoptosis regulator protein	0.0055	0.0246	0.0246
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.038	0.3014	0.3014
Mycobacterium ulcerans	glutaminase	0.033	0.259	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.026	0.1992	0.6047
Loa Loa (eye worm)	hypothetical protein	0.0821	0.6767	0.6767
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1201	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0409	0.3263	1
Echinococcus multilocularis	GPCR, family 2	0.038	0.3014	0.9227
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.1522	0.5797
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.026	0.1992	0.6047
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0032	0.0049	0.0049
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.026	0.1992	0.6047
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0246	0.0246
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0424	0.3391	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.038	0.3014	0.9227
Echinococcus multilocularis	isocitrate dehydrogenase	0.026	0.1992	0.6047
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.2434	0.9389
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.1522	0.5797
Loa Loa (eye worm)	TAR-binding protein	0.0409	0.3263	0.3263
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.038	0.3014	0.9227
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.026	0.1992	1
Schistosoma mansoni	hypothetical protein	0.0055	0.0246	0.0293
Schistosoma mansoni	tar DNA-binding protein	0.0409	0.3263	0.4784
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.1522	0.5797
Loa Loa (eye worm)	hypothetical protein	0.038	0.3014	0.3014
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.1522	0.5797

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0657 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)	0.1122 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	0.631 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.5119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.9185 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)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
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: CHEMBL1570959

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 1416871