TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 260.312 | Formula: C13H12N2O2S
H donors: 1 H acceptors: 2 LogP: 1.96 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1nc2SCCn2c(=O)c1Cc1ccccc1
InChi: 1S/C13H12N2O2S/c16-11-10(8-9-4-2-1-3-5-9)12(17)15-6-7-18-13(15)14-11/h1-5,16H,6-8H2
InChiKey: LQOFYZNLENVWIC-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	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	No references
Homo sapiens	glucosidase, alpha	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma japonicum	ko:K01187 alpha-glucosidase [EC3.2.1.20], putative	Get druggable targets OG5_127055	All targets in OG5_127055
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Brugia malayi	Glycosyl hydrolases family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	Lysosomal alpha-glucosidase precursor, putative	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Onchocerca volvulus		Get druggable targets OG5_127055	All targets in OG5_127055
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus granulosus	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	isocitrate dehydrogenase	0.0111	0.0558	0.1838
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0111	0.0558	0.1838
Onchocerca volvulus		0.0256	0.1613	0.8793
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.015	0.05
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.0065	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0111	0.0558	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.015	0.0207
Loa Loa (eye worm)	pax transcription factor protein 2	0.0256	0.1613	0.1605
Brugia malayi	isocitrate dehydrogenase	0.0111	0.0558	0.0548
Echinococcus granulosus	tar DNA binding protein	0.0442	0.2972	0.9937
Echinococcus granulosus	neutral alpha glucosidase AB	0.0044	0.0065	0.0218
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0044	0.0065	0.0186
Onchocerca volvulus		0.0286	0.1833	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.015	0.05
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0445	0.2991	0.2984
Loa Loa (eye worm)	hypothetical protein	0.0961	0.6756	0.6753
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.1579	0.1571
Brugia malayi	TAR-binding protein	0.0442	0.2972	0.2965
Loa Loa (eye worm)	cytochrome P450 family protein	0.0055	0.0145	0.0136
Echinococcus granulosus	GPCR family 2	0.0445	0.2991	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0197	0.1181	0.395
Schistosoma mansoni	alpha-glucosidase	0.0169	0.0982	0.1441
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0111	0.0558	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0111	0.0558	0.1838
Brugia malayi	RNA binding protein	0.0442	0.2972	0.2965
Schistosoma mansoni	hypothetical protein	0.0043	0.0064	0.008
Trichomonas vaginalis	glutaminase, putative	0.0272	0.1732	0.9433
Brugia malayi	Isocitrate dehydrogenase	0.0111	0.0558	0.0548
Schistosoma mansoni	alpha glucosidase	0.0044	0.0065	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0445	0.2991	0.2984
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.015	0.0207
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0111	0.0558	0.0548
Toxoplasma gondii	isocitrate dehydrogenase	0.0111	0.0558	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.001	0.0032
Schistosoma mansoni	glutaminase	0.0272	0.1732	0.2554
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0197	0.1181	0.1173
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.1833	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0044	0.0065	0.1013
Brugia malayi	hypothetical protein	0.0043	0.0064	0.0054
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.015	0.0469
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1406	1	1
Mycobacterium ulcerans	glutaminase	0.0272	0.1732	0.5
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1033	0.1025
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0445	0.2991	1
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0176	0.1033	0.1517
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.2972	0.4391
Loa Loa (eye worm)	pip kinase 2	0.0176	0.1033	0.1025
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.2972	0.4391
Loa Loa (eye worm)	RNA binding protein	0.0442	0.2972	0.2965
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0445	0.2991	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0064	0.0213
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.2972	0.4391
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0111	0.0558	0.1838
Brugia malayi	Latrophilin receptor protein 2	0.0445	0.2991	0.2984
Schistosoma mansoni	hypothetical protein	0.0445	0.2991	0.4419
Brugia malayi	Pip kinase protein 2	0.0176	0.1033	0.1025
Loa Loa (eye worm)	hypothetical protein	0.1406	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0197	0.1181	0.1173
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0176	0.1033	0.1517
Brugia malayi	latrophilin 2 splice variant baaae	0.0961	0.6756	0.6753
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.015	0.0469
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.015	0.014
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.1181	0.3931
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0111	0.0558	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0044	0.0065	0.0056
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.1181	0.3931
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.015	0.014
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0111	0.0558	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0445	0.2991	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.0065	1
Echinococcus multilocularis	GPCR, family 2	0.0445	0.2991	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0111	0.0558	0.0812
Brugia malayi	RNA recognition motif domain containing protein	0.0442	0.2972	0.2965
Brugia malayi	Cytochrome P450 family protein	0.0055	0.0145	0.0136
Brugia malayi	glutaminase DH11.1	0.0272	0.1732	0.1724
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0445	0.2991	0.2984
Schistosoma mansoni	hypothetical protein	0.0961	0.6756	1
Brugia malayi	Pax transcription factor protein 2	0.0256	0.1613	0.1605
Schistosoma mansoni	hypothetical protein	0.0445	0.2991	0.4419
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.2972	0.4391
Loa Loa (eye worm)	TAR-binding protein	0.0442	0.2972	0.2965
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0442	0.2972	0.2965
Toxoplasma gondii	isocitrate dehydrogenase	0.0111	0.0558	1
Onchocerca volvulus		0.0114	0.0577	0.311
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0111	0.0558	0.1864
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0111	0.0558	1
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0176	0.1033	0.3433
Onchocerca volvulus		0.0176	0.1033	0.5615
Brugia malayi	Pre-SET motif family protein	0.0251	0.1579	0.1571
Echinococcus multilocularis	tar DNA binding protein	0.0442	0.2972	0.9937
Loa Loa (eye worm)	glutaminase 2	0.0272	0.1732	0.1724
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0064	0.008
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.2972	0.4391
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.015	0.0207
Schistosoma mansoni	hypothetical protein	0.0445	0.2991	0.4419
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0445	0.2991	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0064	0.0181
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0111	0.0558	0.1838
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0044	0.0065	0.0056
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0176	0.1033	0.3455
Loa Loa (eye worm)	glutaminase	0.0272	0.1732	0.1724
Schistosoma mansoni	alpha-glucosidase	0.0169	0.0982	0.1441
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0111	0.0558	0.5
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0111	0.0558	1
Schistosoma mansoni	hypothetical protein	0.0445	0.2991	0.4419
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1406	1	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0111	0.0558	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 14.12537545 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 14.12537545 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
Potency (functional)	0.1995 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	0.8199 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	11.6891 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)	13.1154 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)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of PI5P4K: Confirmation in Primary Assay. (Class of assay: confirmatory)	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: CHEMBL1558802

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1427544