TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 413.53 | Formula: C23H27NO4S
H donors: 0 H acceptors: 3 LogP: 4.42 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1=CCN(C1c1ccc(cc1)C(C)C)S(=O)(=O)c1ccc(cc1)C
InChi: 1S/C23H27NO4S/c1-5-28-23(25)21-14-15-24(29(26,27)20-12-6-17(4)7-13-20)22(21)19-10-8-18(9-11-19)16(2)3/h6-14,16,22H,5,15H2,1-4H3
InChiKey: NXALNJDSPBFCFY-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

No curated genes were found associated with this compound

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
Brugia malayi	hypothetical protein	0.0138	0.133	0.5044
Echinococcus granulosus	SAM and MBT domain containing protein	0.0054	0.0388	0.0667
Brugia malayi	MH2 domain containing protein	0.0144	0.1396	0.5294
Brugia malayi	Matrixin family protein	0.0161	0.1579	0.5987
Echinococcus multilocularis	polycomb protein SCMH1	0.0054	0.0388	0.0388
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0363	0.0624
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0081	0.069	0.2616
Plasmodium falciparum	histone acetyltransferase GCN5	0.0044	0.0279	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0241	0.0413
Loa Loa (eye worm)	matrix metalloproteinase	0.0066	0.0528	0.1778
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0255	0.2638	0.2638
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0048	0.0324	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0459	0.1545
Schistosoma mansoni	sex comb on midleg homolog	0.0054	0.0388	0.0667
Loa Loa (eye worm)	MBCTL1	0.0061	0.0471	0.1585
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0528	0.1778
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0247	0.0935
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0066	0.0528	0.0908
Schistosoma mansoni	hypothetical protein	0.0041	0.0247	0.0424
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0061	0.0471	0.1787
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0097	0.0871	0.1495
Brugia malayi	hypothetical protein	0.003	0.0127	0.0482
Loa Loa (eye worm)	acetyltransferase	0.0164	0.1613	0.5425
Brugia malayi	acetyltransferase, GNAT family protein	0.0164	0.1613	0.6114
Echinococcus multilocularis	neuropeptide receptor A26	0.0522	0.5611	0.5611
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0061	0.0471	0.0809
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0241	0.2482	0.2482
Brugia malayi	mbt repeat family protein	0.0054	0.0388	0.1472
Schistosoma mansoni	sex comb on midleg homolog	0.0054	0.0388	0.0667
Mycobacterium ulcerans	hydrolase	0.0081	0.069	0.5
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0255	0.2638	1
Loa Loa (eye worm)	mbt repeat family protein	0.0054	0.0388	0.1306
Echinococcus multilocularis	geminin	0.0191	0.1921	0.1921
Brugia malayi	Matrixin family protein	0.0066	0.0528	0.2004
Brugia malayi	Hemopexin family protein	0.0094	0.0838	0.3178
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0363	0.0624
Loa Loa (eye worm)	hypothetical protein	0.0138	0.133	0.4475
Giardia lamblia	Histone acetyltransferase GCN5	0.0044	0.0279	0.5
Schistosoma mansoni	hypothetical protein	0.0191	0.1921	0.33
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0363	0.0363
Brugia malayi	mbt repeat family protein	0.0054	0.0388	0.1472
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0048	0.0324	0.0557
Echinococcus granulosus	neuropeptide receptor A26	0.0522	0.5611	0.9636
Onchocerca volvulus		0.0094	0.0838	0.4315
Entamoeba histolytica	acetyltransferase, GNAT family	0.0044	0.0279	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0459	0.1741
Mycobacterium leprae	PROBABLE HYDROLASE	0.0081	0.069	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0522	0.5611	0.5611
Brugia malayi	hypothetical protein	0.002	0.0007	0.0026
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0159	0.1562	0.2682
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0247	0.083
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0388	0.1306
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0048	0.0324	1
Schistosoma mansoni	hypothetical protein	0.0191	0.1921	0.33
Onchocerca volvulus	Matrilysin homolog	0.0147	0.1431	1
Onchocerca volvulus	Matrilysin homolog	0.0066	0.0528	0.1346
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0363	0.0624
Echinococcus granulosus	neuropeptide s receptor	0.0522	0.5611	0.9636
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0528	0.1778
Loa Loa (eye worm)	hypothetical protein	0.003	0.0127	0.0428
Echinococcus multilocularis	adam 17 protease	0.0541	0.5823	0.5823
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0255	0.2638	0.453
Brugia malayi	Matrixin family protein	0.0066	0.0528	0.2004
Loa Loa (eye worm)	hypothetical protein	0.0138	0.133	0.4475
Echinococcus granulosus	histone acetyltransferase MYST2	0.0061	0.0471	0.0809
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0127	0.5
Leishmania major	hypothetical protein, conserved	0.003	0.0127	0.5
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0061	0.0471	0.0471
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0363	0.0624
Brugia malayi	Matrixin family protein	0.0066	0.0528	0.2004
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0147	0.1431	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.069	0.2321
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0164	0.1613	0.277
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0363	0.1223
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0241	0.2482	0.4262
Brugia malayi	Matrixin family protein	0.0066	0.0528	0.2004
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0212	0.2155	0.2155
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0164	0.1613	0.1613
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0459	0.1741
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0054	0.0388	0.0667
Echinococcus granulosus	polycomb protein SCMH1	0.0054	0.0388	0.0667
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0061	0.0471	0.0471
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0048	0.0324	0.5
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0081	0.069	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0241	0.0413
Brugia malayi	hypothetical protein	0.0041	0.0241	0.0912
Onchocerca volvulus	Huntingtin homolog	0.0138	0.133	0.9034
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0363	0.0363
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0541	0.5823	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0241	0.0241
Loa Loa (eye worm)	hypothetical protein	0.006	0.0459	0.1545
Onchocerca volvulus		0.0066	0.0528	0.1346
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0127	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0363	0.1378
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0212	0.2155	0.37
Loa Loa (eye worm)	hypothetical protein	0.0285	0.2973	1
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0285	0.2973	0.2973
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0285	0.2973	0.5105
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0054	0.0388	0.0388
Loa Loa (eye worm)	matrixin family protein	0.0161	0.1579	0.5312
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0127	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0363	0.0624
Loa Loa (eye worm)	matrixin family protein	0.0147	0.1431	0.4814
Echinococcus granulosus	adam 17 protease	0.0541	0.5823	1
Schistosoma mansoni	hypothetical protein	0.0094	0.0838	0.1439
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0061	0.0471	0.0809
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0528	0.1778
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1396	0.4697
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0048	0.0324	1
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0255	0.2638	0.453
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1396	0.4697
Onchocerca volvulus	Huntingtin homolog	0.0138	0.133	0.9034
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0241	0.0413
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0471	0.1585
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0048	0.0324	1
Schistosoma mansoni	hypothetical protein	0.0327	0.3439	0.5906
Echinococcus granulosus	geminin	0.0191	0.1921	0.33

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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

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: CHEMBL1896580

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1571161