TDR Targets

Basic information

Technical information

TDR Targets ID: 1380299
Name: 3,4-dimethyl-N-[[1-[(3-methylphenyl)methyl]py rrol-2-yl]methyl]benzenesulfonamide
MW: 368.492 | Formula: C21H24N2O2S
H donors: 1 H acceptors: 2 LogP: 3.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cccc(c1)Cn1cccc1CNS(=O)(=O)c1ccc(c(c1)C)C
InChi: 1S/C21H24N2O2S/c1-16-6-4-7-19(12-16)15-23-11-5-8-20(23)14-22-26(24,25)21-10-9-17(2)18(3)13-21/h4-13,22H,14-15H2,1-3H3
InChiKey: XMHONIBQILVCTA-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

3,4-dimethyl-N-[[1-[(3-methylphenyl)methyl]-2-pyrrolyl]methyl]benzenesulfonamide
3,4-dimethyl-N-[[1-(3-methylbenzyl)pyrrol-2-yl]methyl]benzenesulfonamide
G529-0311
NCGC00131577-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Loa Loa (eye worm)	hypothetical protein	0.0041	0.136	0.136
Echinococcus granulosus	para nitrobenzyl esterase	0.0034	0.0991	0.0991
Onchocerca volvulus		0.0034	0.0991	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0034	0.0991	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0034	0.0991	0.0991
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0178	0.0178
Loa Loa (eye worm)	acetylcholinesterase 1	0.0203	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.6868	0.6868
Mycobacterium ulcerans	carboxylesterase, LipT	0.0034	0.0991	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0092	0.0092
Onchocerca volvulus		0.0034	0.0991	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0178	0.0178
Brugia malayi	Carboxylesterase family protein	0.0203	1	1
Echinococcus granulosus	neuroligin	0.0034	0.0991	0.0991
Echinococcus multilocularis	carboxylesterase 5A	0.0203	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0203	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.0901	0.0816
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.0991	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.136	0.1279
Schistosoma mansoni	hypothetical protein	0.0041	0.136	0.1203
Schistosoma mansoni	BC026374 protein (S09 family)	0.0034	0.0991	0.0828
Onchocerca volvulus		0.0034	0.0991	1
Echinococcus granulosus	acetylcholinesterase	0.0203	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0178	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0991	0.0991
Echinococcus multilocularis	acetylcholinesterase	0.0203	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0901	0.0901
Brugia malayi	Carboxylesterase family protein	0.0034	0.0991	0.0907
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0991	0.0991
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2378	0.2307
Echinococcus multilocularis	neuroligin	0.0034	0.0991	0.0991
Loa Loa (eye worm)	carboxylesterase	0.0034	0.0991	0.0991
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0991	0.0991
Echinococcus granulosus	acetylcholinesterase	0.0203	1	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0991	0.0991
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0178	0.0178
Brugia malayi	hypothetical protein	0.0034	0.0991	0.0907
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0178	0.0086
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2378	0.2378
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0034	0.0991	0.0828
Echinococcus granulosus	lamin	0.0033	0.0901	0.0901
Echinococcus multilocularis	musashi	0.0033	0.0901	0.0901
Brugia malayi	Carboxylesterase family protein	0.0034	0.0991	0.0907
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2378	0.2307
Loa Loa (eye worm)	hypothetical protein	0.0203	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0991	0.0828
Schistosoma mansoni	intermediate filament proteins	0.0033	0.0901	0.0736
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0034	0.0991	0.0991
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0034	0.0991	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0901	0.0901
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0034	0.0991	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0034	0.0991	0.0991
Echinococcus granulosus	carboxylesterase 5A	0.0203	1	1
Echinococcus multilocularis	lamin	0.0033	0.0901	0.0901
Schistosoma mansoni	lamin	0.0033	0.0901	0.0736
Onchocerca volvulus		0.0034	0.0991	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0991	0.0991
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0178	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0869	0.0869
Echinococcus multilocularis	para nitrobenzyl esterase	0.0034	0.0991	0.0991
Schistosoma mansoni	lamin	0.0033	0.0901	0.0736
Loa Loa (eye worm)	carboxylesterase	0.0203	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.0991	0.5
Echinococcus granulosus	intermediate filament protein	0.0033	0.0901	0.0901
Loa Loa (eye worm)	hypothetical protein	0.006	0.2378	0.2378
Echinococcus multilocularis	acetylcholinesterase	0.0203	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0901	0.0901
Echinococcus granulosus	lamin dm0	0.0033	0.0901	0.0901
Onchocerca volvulus		0.0034	0.0991	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.6868	0.6868
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0034	0.0991	0.0991
Brugia malayi	Carboxylesterase family protein	0.0034	0.0991	0.0907
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0178	0.0178
Schistosoma mansoni	acetylcholinesterase	0.0034	0.0991	0.0828
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0991	0.0828
Brugia malayi	Carboxylesterase family protein	0.0034	0.0991	0.0907
Brugia malayi	intermediate filament protein	0.0033	0.0901	0.0816
Brugia malayi	MH2 domain containing protein	0.0144	0.6868	0.6838
Loa Loa (eye worm)	carboxylesterase	0.0034	0.0991	0.0991
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0178	0.0178
Schistosoma mansoni	gliotactin	0.0034	0.0991	0.0828
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0991	0.0991
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0178	0.0178
Echinococcus multilocularis	lamin dm0	0.0033	0.0901	0.0901
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0991	0.0828
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0178	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0991	0.0991
Loa Loa (eye worm)	hypothetical protein	0.0203	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 2.2387 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 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
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 50.1187 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

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: CHEMBL1515196

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1380299