TDR Targets

Basic information

Technical information

TDR Targets ID: 824869
Name: N-[(4-chlorophenyl)methyl]-4-methyl-2-[(2-met hyl-1,3-benzothiazol-6-yl)sulfonylamino]penta namide
MW: 466.017 | Formula: C21H24ClN3O3S2
H donors: 2 H acceptors: 4 LogP: 4.93 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(CC(C(=O)NCc1ccc(cc1)Cl)NS(=O)(=O)c1ccc2c(c1)sc(n2)C)C
InChi: 1S/C21H24ClN3O3S2/c1-13(2)10-19(21(26)23-12-15-4-6-16(22)7-5-15)25-30(27,28)17-8-9-18-20(11-17)29-14(3)24-18/h4-9,11,13,19,25H,10,12H2,1-3H3,(H,23,26)
InChiKey: LCSBAHJOGAFEIY-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-(4-chlorobenzyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]valeramide
C583-0288
NCGC00110310-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	subtilisin SUB12	0.0169	0.0028	0.0025
Onchocerca volvulus		0.5456	0.9726	1
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Onchocerca volvulus		0.0169	0.0028	0.0015
Echinococcus granulosus	enteropeptidase	0.0695	0.0993	0.4116
Loa Loa (eye worm)	hypothetical protein	0.0569	0.0762	0.0771
Brugia malayi	Trypsin family protein	0.0695	0.0993	0.1008
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0028	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0291	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0174	0.0165
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Loa Loa (eye worm)	TK/ROR protein kinase	0.1455	0.2388	0.2445
Toxoplasma gondii	microneme protein MIC4	0.0169	0.0028	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0028	0.0015
Echinococcus multilocularis	prolyl endopeptidase	0.0386	0.0426	0.1728
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0226	0.0133	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0028	0.0015
Onchocerca volvulus		0.0472	0.0584	0.0587
Onchocerca volvulus		0.0169	0.0028	0.0015
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Onchocerca volvulus		0.0169	0.0028	0.0015
Toxoplasma gondii	PAN domain-containing protein	0.2619	0.4522	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0695	0.0993	0.4116
Loa Loa (eye worm)	hypothetical protein	0.0226	0.0133	0.0123
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0695	0.0993	0.0978
Echinococcus multilocularis	glycoprotein Antigen 5	0.0695	0.0993	0.4116
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0695	0.0993	0.1008
Brugia malayi	SEA domain containing protein	0.0472	0.0584	0.0587
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0386	0.0426	0.0425
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0695	0.0993	0.0978
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0162	0.0016	0.0003
Loa Loa (eye worm)	PAN domain-containing protein	0.0169	0.0028	0.0015
Onchocerca volvulus		0.0169	0.0028	0.0015
Schistosoma mansoni	hypothetical protein	0.1455	0.2388	0.2375
Toxoplasma gondii	kringle domain-containing protein	0.1455	0.2388	0.5264
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Loa Loa (eye worm)	hypothetical protein	0.1455	0.2388	0.2445
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0386	0.0426	0.0411
Toxoplasma gondii	PAN domain-containing protein	0.0169	0.0028	0.0025
Brugia malayi	Muscle positioning protein 4	0.0569	0.0762	0.0771
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0386	0.0426	0.1785
Trypanosoma cruzi	hypothetical protein, conserved	0.1455	0.2388	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Brugia malayi	prolyl oligopeptidase family protein	0.0386	0.0426	0.0425
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Brugia malayi	Calcium binding EGF domain containing protein	0.0162	0.0016	0.0003
Loa Loa (eye worm)	PAN domain-containing protein	0.0169	0.0028	0.0015
Toxoplasma gondii	microneme protein MIC17B	0.0169	0.0028	0.0025
Plasmodium falciparum	cysteine repeat modular protein 1	0.1455	0.2388	0.5
Toxoplasma gondii	prolyl endopeptidase	0.0386	0.0426	0.091
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0695	0.0993	0.0978
Loa Loa (eye worm)	hypothetical protein	0.0695	0.0993	0.1008
Toxoplasma gondii	microneme protein MIC17C	0.0169	0.0028	0.0025
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0695	0.0993	0.0978
Echinococcus granulosus	Mastin	0.0695	0.0993	0.4116
Mycobacterium ulcerans	hypothetical protein	0.0695	0.0993	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0695	0.0993	0.0978
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.1455	0.2388	0.5
Leishmania major	hypothetical protein, conserved	0.1455	0.2388	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Onchocerca volvulus	Arrow homolog	0.0248	0.0174	0.0165
Onchocerca volvulus		0.0472	0.0584	0.0587
Onchocerca volvulus		0.0169	0.0028	0.0015
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0695	0.0993	0.1008
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0695	0.0993	0.4116
Brugia malayi	Trypsin-like protease protein 5	0.0695	0.0993	0.1008
Loa Loa (eye worm)	hypothetical protein	0.0695	0.0993	0.1008
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0169	0.0028	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0472	0.0584	0.0587
Toxoplasma gondii	microneme protein, putative	0.0169	0.0028	0.0025
Echinococcus multilocularis	tissue type plasminogen activator	0.1455	0.2388	1
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Onchocerca volvulus		0.0695	0.0993	0.1008
Brugia malayi	Trypsin family protein	0.5456	0.9726	1
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Loa Loa (eye worm)	PAN domain-containing protein	0.0169	0.0028	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0695	0.0993	0.1008
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0287	0.0245	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0695	0.0993	0.1008
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.5456	0.9726	0.9725
Schistosoma mansoni	hypothetical protein	0.0695	0.0993	0.0978
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0695	0.0993	0.4116
Onchocerca volvulus		0.0472	0.0584	0.0587
Loa Loa (eye worm)	trypsin family protein	0.0695	0.0993	0.1008
Loa Loa (eye worm)	hypothetical protein	0.0386	0.0426	0.0425
Echinococcus granulosus	prolyl endopeptidase	0.0386	0.0426	0.1728
Onchocerca volvulus		0.0169	0.0028	0.0015
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0695	0.0993	0.4116
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0028	0.0015
Onchocerca volvulus		0.0169	0.0028	0.0015
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Brugia malayi	Protein kinase domain containing protein	0.1455	0.2388	0.2445
Trypanosoma brucei	prolyl endopeptidase	0.0386	0.0426	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0386	0.0426	0.0411
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Onchocerca volvulus		0.0169	0.0028	0.0015
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0758	0.1109	0.1095
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0028	0.0015
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0345	0.0352	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0695	0.0993	0.4116
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0016	0.0003
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0248	0.0174	0.0165
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Echinococcus granulosus	tissue type plasminogen activator	0.1455	0.2388	1
Toxoplasma gondii	PAN domain-containing protein	0.0169	0.0028	0.0025
Onchocerca volvulus		0.0695	0.0993	0.1008
Onchocerca volvulus		0.0695	0.0993	0.1008
Onchocerca volvulus		0.0169	0.0028	0.0015
Echinococcus multilocularis	Tolloid protein 1	0.0226	0.0133	0.0492
Echinococcus granulosus	glycoprotein Antigen 5	0.0695	0.0993	0.4116
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0153	0	0.5
Onchocerca volvulus		0.0169	0.0028	0.0015
Brugia malayi	PAN domain containing protein	0.0169	0.0028	0.0015
Toxoplasma gondii	microneme protein MIC17A	0.0169	0.0028	0.0025
Onchocerca volvulus		0.4762	0.8452	0.8688
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0169	0.0028	0.0025
Onchocerca volvulus		0.1455	0.2388	0.2445
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0016	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0028	0.0015
Brugia malayi	Trypsin family protein	0.0695	0.0993	0.1008
Loa Loa (eye worm)	DOMON domain-containing protein	0.0472	0.0584	0.0587
Brugia malayi	Kringle domain containing protein	0.1455	0.2388	0.2445
Toxoplasma gondii	PAN domain-containing protein	0.0169	0.0028	0.0025
Onchocerca volvulus		0.0695	0.0993	0.1008
Loa Loa (eye worm)	PAN domain-containing protein	0.0169	0.0028	0.0015
Trypanosoma cruzi	prolyl endopeptidase	0.0386	0.0426	0.1785
Onchocerca volvulus		0.0569	0.0762	0.0771
Schistosoma mansoni	hypothetical protein	0.0472	0.0584	0.0568
Echinococcus granulosus	transmembrane protease serine 3	0.0695	0.0993	0.4116
Echinococcus granulosus	Tolloid protein 1	0.0226	0.0133	0.0492
Echinococcus multilocularis	enteropeptidase	0.0695	0.0993	0.4116
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0028	0.0015
Loa Loa (eye worm)	hypothetical protein	0.5456	0.9726	1
Toxoplasma gondii	hypothetical protein	0.0169	0.0028	0.0025
Brugia malayi	Fibulin-1 precursor	0.0162	0.0016	0.0003
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0226	0.0133	0.0123
Schistosoma mansoni	cercarial elastase (S01 family)	0.0695	0.0993	0.0978
Schistosoma mansoni	hypothetical protein	0.0695	0.0993	0.0978
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0248	0.0174	0.0165
Brugia malayi	hypothetical protein	0.0695	0.0993	0.1008
Onchocerca volvulus		0.0169	0.0028	0.0015
Brugia malayi	Trypsin family protein	0.0695	0.0993	0.1008
Loa Loa (eye worm)	PAN domain-containing protein	0.0169	0.0028	0.0015
Echinococcus multilocularis	Mastin	0.0695	0.0993	0.4116
Loa Loa (eye worm)	hypothetical protein	0.5456	0.9726	1
Toxoplasma gondii	PAN domain-containing protein	0.0169	0.0028	0.0025
Onchocerca volvulus		0.0695	0.0993	0.1008
Toxoplasma gondii	hypothetical protein	0.0169	0.0028	0.0025
Toxoplasma gondii	PAN domain-containing protein	0.2619	0.4522	1
Onchocerca volvulus		0.0472	0.0584	0.0587

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 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)	14.1254 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	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: CHEMBL1355506
Search by Saint Jude

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 824869