TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.475 | Formula: C21H21N3O3S
H donors: 1 H acceptors: 4 LogP: 2.73 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)NCc1ccccn1)c1ccccc1
InChi: 1S/C21H21N3O3S/c1-2-24(19-11-4-3-5-12-19)28(26,27)20-13-8-9-17(15-20)21(25)23-16-18-10-6-7-14-22-18/h3-15H,2,16H2,1H3,(H,23,25)
InChiKey: IZEGMIQLHNVJAB-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 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)	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
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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.0711	0.3182
Echinococcus multilocularis	cysteine protease	0.0062	0.2234	0.2358
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Echinococcus granulosus	cathepsin b	0.0153	0.9471	1
Entamoeba histolytica	cysteine proteinase, putative	0.0043	0.0711	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0153	0.9471	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Leishmania major	cathepsin L-like protease	0.016	1	1
Onchocerca volvulus		0.0062	0.2234	1
Trypanosoma cruzi	cysteine peptidase, putative	0.016	1	1
Plasmodium vivax	vivapain-2	0.0062	0.2234	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0062	0.2234	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Entamoeba histolytica	cysteine protease, putative	0.0062	0.2234	1
Trypanosoma cruzi	cysteine peptidase, putative	0.016	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0062	0.2234	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0153	0.9471	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0062	0.2234	0.2358
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0153	0.9471	1
Plasmodium vivax	vivapain-2	0.0062	0.2234	1
Loa Loa (eye worm)	ctsf protein	0.0062	0.2234	0.1738
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0058	0.1877	0.1982
Leishmania major	cathepsin L-like protease	0.016	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0062	0.2234	0.2358
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Leishmania major	cathepsin L-like protease	0.0062	0.2234	0.0438
Onchocerca volvulus		0.0062	0.2234	1
Giardia lamblia	Cathepsin B precursor	0.0058	0.1877	0.5
Onchocerca volvulus		0.0062	0.2234	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0062	0.2234	0.2358
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0043	0.0711	0.075
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0153	0.9471	0.9471
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0062	0.2234	1
Brugia malayi	Cathepsin L-like precursor	0.0062	0.2234	0.2358
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Loa Loa (eye worm)	cysteine protease	0.0062	0.2234	0.1738
Schistosoma mansoni	cathepsin F (C01 family)	0.0062	0.2234	0.2358
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0062	0.2234	1
Brugia malayi	Papain family cysteine protease containing protein	0.0062	0.2234	0.2358
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.8744	0.917
Giardia lamblia	Cathepsin B precursor	0.0058	0.1877	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0062	0.2234	0.2358
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Brugia malayi	Cathepsin L-like precursor	0.0062	0.2234	0.2358
Echinococcus multilocularis	cathepsin b	0.0153	0.9471	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.0711	0.3182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0153	0.9471	1
Onchocerca volvulus		0.0062	0.2234	1
Brugia malayi	Cathepsin L-like precursor	0.0043	0.0711	0.075
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.8744	0.917
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.9471	1
Brugia malayi	Cathepsin L-like precursor	0.0062	0.2234	0.2358
Brugia malayi	Cathepsin L-like precursor	0.0043	0.0711	0.075
Brugia malayi	cathepsin L-like precursor	0.0043	0.0711	0.075
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0141	0.8477	0.8477
Trypanosoma cruzi	cysteine peptidase, putative	0.016	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0062	0.2234	0.0438
Brugia malayi	Cathepsin L-like precursor	0.0062	0.2234	0.2358
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Entamoeba histolytica	cysteine proteinase, putative	0.0062	0.2234	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0062	0.2234	0.1738
Onchocerca volvulus	Cathepsin L homolog	0.0062	0.2234	1
Onchocerca volvulus		0.0062	0.2234	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0062	0.2234	0.2358
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0062	0.2234	0.2358
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0058	0.1877	0.1877
Brugia malayi	Cathepsin L-like precursor	0.0062	0.2234	0.2358
Loa Loa (eye worm)	cathepsin B	0.0058	0.1877	0.1332
Leishmania major	cathepsin L-like protease	0.0062	0.2234	0.0438
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0062	0.2234	0.1738
Echinococcus granulosus	cathepsin l1	0.0062	0.2234	0.2358
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Onchocerca volvulus		0.0062	0.2234	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Onchocerca volvulus		0.0062	0.2234	1
Echinococcus granulosus	cathepsin l1	0.0043	0.0711	0.075
Echinococcus multilocularis	cathepsin b	0.0153	0.9471	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0058	0.1877	0.1877
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0062	0.2234	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Trypanosoma cruzi	cruzipain precursor, putative	0.016	1	1
Leishmania major	cathepsin L-like protease	0.0062	0.2234	0.0438
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0153	0.9471	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0058	0.1877	0.8406
Leishmania major	cathepsin L-like protease	0.0062	0.2234	0.0438
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Echinococcus granulosus	cathepsin b	0.0153	0.9471	1
Echinococcus multilocularis	cysteine protease	0.0062	0.2234	0.2358
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0062	0.2234	1
Brugia malayi	MH2 domain containing protein	0.0144	0.8744	0.9232
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0062	0.2234	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	1	1
Leishmania major	cathepsin L-like protease	0.0062	0.2234	0.0438
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.2234	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0113	0.6244	0.6244
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0043	0.0711	0.075
Loa Loa (eye worm)	hypothetical protein	0.0062	0.2234	0.1738
Toxoplasma gondii	cathepsin CPL	0.0062	0.2234	1
Brugia malayi	Cathepsin L-like precursor	0.0062	0.2234	0.2358
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.2234	0.2234
Echinococcus multilocularis	cathepsin L cysteine protease	0.0062	0.2234	0.2358
Onchocerca volvulus	Cathepsin F homolog	0.0062	0.2234	1
Giardia lamblia	Cathepsin B precursor	0.0058	0.1877	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2234	1
Loa Loa (eye worm)	fibroinase	0.0062	0.2234	0.1738

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	9.285 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 (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	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: CHEMBL1444295

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 1348040