TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 251.305 | Formula: C11H13N3O2S
H donors: 2 H acceptors: 3 LogP: 1.36 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CS(=O)(=O)c1ccccc1NCc1c[nH]cn1
InChi: 1S/C11H13N3O2S/c1-17(15,16)11-5-3-2-4-10(11)13-7-9-6-12-8-14-9/h2-6,8,13H,7H2,1H3,(H,12,14)
InChiKey: SIYVFOFBPDBXEI-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	adrenoceptor alpha 1A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cruzipain precursor, putative	0.0318	0.2085	0.1547
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0318	0.2085	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Brugia malayi	cathepsin L-like precursor	0.0223	0.1097	0.1097
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0453	0.3491	0.3491
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1097	0.1097
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0179	0.0636	0.0636
Loa Loa (eye worm)	hypothetical protein	0.0453	0.3491	0.3491
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0207	0.0925	0.0925
Leishmania major	cathepsin L-like protease	0.0318	0.2085	0.6026
Brugia malayi	Papain family cysteine protease containing protein	0.0318	0.2085	0.2085
Leishmania major	cathepsin L-like protease	0.0318	0.2085	0.6026
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0207	0.0925	0.0309
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Brugia malayi	Trypsin family protein	0.0152	0.0354	0.0354
Trypanosoma cruzi	cysteine peptidase, putative	0.0318	0.2085	0.1547
Onchocerca volvulus		0.0318	0.2085	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0223	0.1097	0.1097
Entamoeba histolytica	cysteine protease, putative	0.0318	0.2085	1
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0207	0.0925	0.0875
Schistosoma mansoni	cathepsin F (C01 family)	0.0318	0.2085	0.2085
Echinococcus granulosus	cathepsin L cysteine protease	0.0179	0.0636	0.0584
Brugia malayi	Cathepsin L-like precursor	0.0318	0.2085	0.2085
Treponema pallidum	ATP-dependent RNA helicase	0.0207	0.0925	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0318	0.2085	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0207	0.0925	0.0925
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0318	0.2085	0.2085
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Brugia malayi	Cathepsin L-like precursor	0.0223	0.1097	0.1097
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0392	0.285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0318	0.2085	0.6544
Plasmodium vivax	vivapain-2	0.0318	0.2085	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Loa Loa (eye worm)	hypothetical protein	0.0318	0.2085	0.2085
Brugia malayi	Cathepsin L-like precursor	0.0318	0.2085	0.2085
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0318	0.2085	1
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0453	0.3491	0.3491
Leishmania major	cathepsin L-like protease	0.0318	0.2085	0.6026
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0318	0.2085	0.2085
Onchocerca volvulus		0.0318	0.2085	1
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0925	0.0925
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Toxoplasma gondii	cathepsin CPL	0.0318	0.2085	0.6026
Echinococcus multilocularis	cathepsin L cysteine protease	0.0318	0.2085	0.2041
Plasmodium vivax	vivapain-2	0.0318	0.2085	1
Loa Loa (eye worm)	cathepsin B	0.0392	0.285	0.285
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0207	0.0925	0.1305
Entamoeba histolytica	cysteine proteinase, putative	0.0318	0.2085	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0152	0.0354	0.0354
Leishmania major	cysteine peptidase A (CPA)	0.0318	0.2085	0.6026
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0318	0.2085	1
Brugia malayi	eukaryotic initiation factor 4A	0.0207	0.0925	0.0925
Leishmania major	cathepsin L-like protease	0.0318	0.2085	0.6026
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0207	0.0925	0.5
Brugia malayi	Cathepsin L-like precursor	0.0223	0.1097	0.1097
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0207	0.0925	0.1305
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0318	0.2085	0.2041
Loa Loa (eye worm)	cysteine protease	0.0318	0.2085	0.2085
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0152	0.0354	0.0354
Leishmania major	cathepsin L-like protease	0.0318	0.2085	0.6026
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0207	0.0925	0.1305
Leishmania major	cathepsin L-like protease	0.0318	0.2085	0.6026
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Onchocerca volvulus		0.0318	0.2085	1
Plasmodium vivax	RNA helicase-1, putative	0.0207	0.0925	0.1995
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.108	1	1
Giardia lamblia	Cathepsin B precursor	0.0392	0.285	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Onchocerca volvulus	Cathepsin L homolog	0.0318	0.2085	1
Echinococcus multilocularis	cysteine protease	0.0318	0.2085	0.2041
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0207	0.0925	0.0875
Brugia malayi	Cathepsin L-like precursor	0.0318	0.2085	0.2085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0207	0.0925	0.1305
Trypanosoma cruzi	cysteine peptidase, putative	0.0318	0.2085	0.1547
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0207	0.0925	0.1995
Brugia malayi	Papain family cysteine protease containing protein	0.0179	0.0636	0.0636
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.108	1	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0207	0.0925	0.0875
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0223	0.1097	0.2082
Onchocerca volvulus		0.0318	0.2085	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Onchocerca volvulus		0.0318	0.2085	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Entamoeba histolytica	cysteine proteinase, putative	0.0223	0.1097	0.3182
Echinococcus multilocularis	cathepsin L cysteine protease	0.0318	0.2085	0.2041
Echinococcus granulosus	cysteine protease	0.0179	0.0636	0.0584
Giardia lamblia	Cathepsin B precursor	0.0392	0.285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0392	0.285	0.2364
Echinococcus multilocularis	cysteine protease	0.0318	0.2085	0.2041
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Giardia lamblia	Cathepsin B precursor	0.0392	0.285	1
Echinococcus granulosus	cathepsin l1	0.0318	0.2085	0.2041
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0207	0.0925	0.0309
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0392	0.285	1
Entamoeba histolytica	cysteine proteinase, putative	0.0318	0.2085	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0179	0.0636	0.0636
Echinococcus multilocularis	cathepsin b	0.108	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0318	0.2085	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0318	0.2085	0.1547
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Schistosoma mansoni	cathepsin F (C01 family)	0.0318	0.2085	0.2085
Onchocerca volvulus		0.0318	0.2085	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Onchocerca volvulus		0.0223	0.1097	0.4293
Echinococcus granulosus	cathepsin l1	0.0223	0.1097	0.1048
Echinococcus multilocularis	cathepsin L	0.0179	0.0636	0.0584
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Leishmania major	cathepsin L-like protease	0.0318	0.2085	0.6026
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0318	0.2085	0.2041
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0223	0.1097	0.0492
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1097	0.1097
Echinococcus granulosus	cathepsin L	0.0179	0.0636	0.0584
Echinococcus multilocularis	cathepsin b	0.108	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Loa Loa (eye worm)	hypothetical protein	0.108	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.108	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0392	0.285	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0123	0.0055	0.0055
Echinococcus granulosus	cathepsin b	0.108	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Schistosoma mansoni	cathepsin F (C01 family)	0.0223	0.1097	0.1097
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0207	0.0925	0.0875
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0318	0.2085	0.6544
Brugia malayi	Cathepsin L-like precursor	0.0318	0.2085	0.2085
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.108	1	1
Loa Loa (eye worm)	ctsf protein	0.0318	0.2085	0.2085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.108	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Brugia malayi	Cathepsin L-like precursor	0.0318	0.2085	0.2085
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0318	0.2085	0.2041
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0318	0.2085	0.6544
Trypanosoma cruzi	cysteine peptidase, putative	0.0318	0.2085	0.1547
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0179	0.0636	0.0636
Loa Loa (eye worm)	fibroinase	0.0318	0.2085	0.2085
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0318	0.2085	0.2041
Leishmania major	cathepsin L-like protease	0.0318	0.2085	0.6026
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0207	0.0925	0.3299
Brugia malayi	Papain family cysteine protease containing protein	0.0179	0.0636	0.0636
Brugia malayi	Cathepsin L-like precursor	0.0318	0.2085	0.2085
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0392	0.285	0.285
Toxoplasma gondii	cathepsin B	0.0392	0.285	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0123	0.0055	0.0055
Echinococcus granulosus	cathepsin b	0.108	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0207	0.0925	0.1995
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0318	0.2085	0.6544
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0318	0.2085	0.6544
Onchocerca volvulus		0.0318	0.2085	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0354	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0354	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1097	0.1097
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0223	0.1097	0.2082

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= -6.9	Activation of human alpha1A adrenergic receptor expressed in rat-1 fibroblasts	ChEMBL.	12419381
EC50 (functional)	< -4	Activation of human alpha1B adrenergic receptors expressed in rat-1 fibroblasts	ChEMBL.	12419381
EC50 (functional)	< -4	Activation of human alpha1D adrenergic receptors expressed in rat-1 fibroblasts	ChEMBL.	12419381
Log EC50 (functional)	< 4	Activation of human alpha1B adrenergic receptors expressed in rat-1 fibroblasts	ChEMBL.	12419381
Log EC50 (functional)	< 4	Activation of human alpha1D adrenergic receptors expressed in rat-1 fibroblasts	ChEMBL.	12419381
Log EC50 (functional)	= 6.9	Activation of human alpha1A adrenergic receptor expressed in rat-1 fibroblasts	ChEMBL.	12419381
Max (functional)	= 97 %	Activation of human alpha1A adrenergic receptor expressed in rat-1 fibroblasts; expressed as a percent of the maximal effect of the phenylephrine	ChEMBL.	12419381
Max (functional)	= 97 %	Activation of human alpha1A adrenergic receptor expressed in rat-1 fibroblasts; expressed as a percent of the maximal effect of the phenylephrine	ChEMBL.	12419381

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: CHEMBL116843

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 202027