TDR Targets

Basic information

Technical information

TDR Targets ID: 1358912
Name: N-sec-butyl-9H-xanthene-9-carboxamide
MW: 281.349 | Formula: C18H19NO2
H donors: 1 H acceptors: 1 LogP: 3.76 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCC(NC(=O)C1c2ccccc2Oc2c1cccc2)C
InChi: 1S/C18H19NO2/c1-3-12(2)19-18(20)17-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)17/h4-12,17H,3H2,1-2H3,(H,19,20)
InChiKey: YGDBKTGSMJVKKZ-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

SMR000425358
Oprea1_772897
ST043292
AG-690/13116337
9H-Xanthene-9-carboxylic acid sec-butylamide
MLS001012177

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	synuclein, alpha (non A4 component of amyloid precursor)	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, 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
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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.0181	0.0181
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0417	0.0417
Schistosoma mansoni	choline/ethanolamine kinase	0.0033	0.0156	0.0159
Trichomonas vaginalis	choline/ethanolamine kinase, putative	0.0033	0.0156	0.5
Entamoeba histolytica	choline/ethanolamine kinase, putative	0.0033	0.0156	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0417	0.109
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0035	0.0181	0.0181
Entamoeba histolytica	choline/ethanolamine kinase, putative	0.0033	0.0156	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0035	0.0181	0.0184
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0035	0.0181	0.0181
Brugia malayi	Choline/ethanolamine kinase family protein	0.0343	0.3826	1
Schistosoma mansoni	tyrosine kinase	0.0035	0.0181	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0049	0.0128
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0031	0.0129	0.0337
Leishmania major	choline kinase	0.0033	0.0156	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0035	0.0181	0.0181
Echinococcus multilocularis	c src tyrosine kinase	0.0035	0.0181	0.0181
Echinococcus granulosus	growth factor receptor bound protein 2	0.0031	0.0129	0.0129
Brugia malayi	Choline/ethanolamine kinase family protein	0.0033	0.0156	0.0407
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0417	0.0417
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0417	0.0425
Loa Loa (eye worm)	SRC-1	0.0035	0.0181	0.0473
Onchocerca volvulus	Putative choline\/ethanolamine kinase	0.0033	0.0156	1
Echinococcus granulosus	NCK adaptor protein	0.0031	0.0129	0.0129
Brugia malayi	Sex muscle abnormal protein 5	0.0031	0.0129	0.0337
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0864	1	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0031	0.0129	0.0131
Schistosoma mansoni	adapter molecule crk	0.0031	0.0129	0.0131
Echinococcus multilocularis	choline:ethanolamine kinase	0.0343	0.3826	0.3826
Schistosoma mansoni	growth factor receptor-bound protein	0.0031	0.0129	0.0131
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.0181	0.0181
Onchocerca volvulus		0.0033	0.0156	1
Loa Loa (eye worm)	choline Kinase A	0.0033	0.0156	0.0407
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0035	0.0181	0.0181
Plasmodium vivax	choline kinase, putative	0.0343	0.3826	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0031	0.0129	0.0337
Schistosoma mansoni	tyrosine kinase	0.0848	0.9819	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0129	0.0337
Brugia malayi	SRC-1	0.0035	0.0181	0.0473
Brugia malayi	Variant SH3 domain containing protein	0.0024	0.0049	0.0128
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0343	0.3826	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0035	0.0181	0.0181
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0035	0.0181	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0156	0.0407
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0024	0.0049	0.0128
Giardia lamblia	Ethanolamine kinase, putative	0.0033	0.0156	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0417	0.0425
Leishmania major	choline/ethanolamine kinase, putative	0.0033	0.0156	0.5
Echinococcus granulosus	arf GAP with SH3 domain ANK repeat and PH	0.0024	0.0044	0.0044
Schistosoma mansoni	development and differentiation-enhancing factor ddef	0.0024	0.0044	0.0045
Brugia malayi	Choline/ethanolamine kinase family protein	0.0033	0.0156	0.0407
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0417	0.0425
Echinococcus granulosus	choline:ethanolamine kinase	0.0343	0.3826	0.3826
Echinococcus multilocularis	arf GAP with SH3 domain, ANK repeat and PH	0.0024	0.0044	0.0044
Schistosoma mansoni	tyrosine kinase	0.0035	0.0181	0.0184
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0035	0.0181	0.0181
Trypanosoma cruzi	choline kinase	0.0033	0.0156	0.5
Trypanosoma brucei	choline/ethanolamine kinase	0.0033	0.0156	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0417	0.109
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0035	0.0181	0.0181
Schistosoma mansoni	nck2/grb4	0.0031	0.0129	0.0131
Schistosoma mansoni	tyrosine kinase	0.0035	0.0181	0.0184
Schistosoma mansoni	choline/ethanolamine kinase	0.0033	0.0156	0.0159
Schistosoma mansoni	tyrosine kinase	0.0035	0.0181	0.0184
Echinococcus granulosus	ethanolamine kinase 2	0.0033	0.0156	0.0156
Echinococcus granulosus	c src tyrosine kinase	0.0035	0.0181	0.0181
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0035	0.0181	0.0181
Trypanosoma cruzi	choline ethanolamine kinase, putative	0.0033	0.0156	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0035	0.0181	0.0181
Schistosoma mansoni	vav2	0.0024	0.0049	0.005
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0031	0.0129	0.0131
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0035	0.0181	0.0181
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0343	0.3826	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0417	0.0417
Brugia malayi	Variant SH3 domain containing protein	0.0031	0.0129	0.0337
Entamoeba histolytica	hypothetical protein	0.0024	0.0044	0.2856
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0035	0.0181	0.0181
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0031	0.0129	0.0129
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.0181	0.0181
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0033	0.0156	0.0407
Brugia malayi	Variant SH3 domain containing protein	0.0031	0.0129	0.0337
Brugia malayi	Tyrosine-protein kinase abl-1	0.0035	0.0181	0.0473
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0035	0.0181	0.0181
Echinococcus multilocularis	NCK adaptor protein	0.0031	0.0129	0.0129
Trypanosoma brucei	choline kinase	0.0033	0.0156	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0035	0.0181	0.0181
Plasmodium falciparum	choline kinase	0.0343	0.3826	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0035	0.0181	0.0181
Echinococcus multilocularis	ethanolamine kinase 2	0.0033	0.0156	0.0156
Schistosoma mansoni	choline kinase	0.0033	0.0156	0.0159
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0417	0.0417

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 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)	12.5893 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	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: CHEMBL1521959

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 1358912