TDR Targets

Basic information

Technical information

TDR Targets ID: 1556482
Name: T5569603
MW: 446.56 | Formula: C23H30N2O5S
H donors: 1 H acceptors: 3 LogP: 3.39 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)OCCCC(=O)Nc1cc(ccc1C)S(=O)(=O)N1CCCCC1
InChi: 1S/C23H30N2O5S/c1-18-8-13-21(31(27,28)25-14-4-3-5-15-25)17-22(18)24-23(26)7-6-16-30-20-11-9-19(29-2)10-12-20/h8-13,17H,3-7,14-16H2,1-2H3,(H,24,26)
InChiKey: YIVNRUQKYRRMCJ-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Brugia malayi	Trypsin family protein	0.0161	0.7323	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1165	0.1591
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0161	0.7323	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1165	0.1591
Onchocerca volvulus		0.0161	0.7323	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1565	0.2137
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Mycobacterium ulcerans	hypothetical protein	0.0067	0.1565	0.5
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1565	0.2137
Brugia malayi	Trypsin family protein	0.0067	0.1565	0.2137
Schistosoma mansoni	hypothetical protein	0.0067	0.1565	0.1565
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1165	0.1591
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Loa Loa (eye worm)	trypsin family protein	0.0067	0.1565	0.2137
Brugia malayi	Trypsin-like protease protein 5	0.0067	0.1565	0.2137
Brugia malayi	Trypsin family protein	0.0067	0.1565	0.2137
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.1565	0.1565
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.1565	0.1565
Brugia malayi	hypothetical protein	0.0067	0.1565	0.2137
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Toxoplasma gondii	PAN domain-containing protein	0.0165	0.7589	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Onchocerca volvulus		0.0094	0.324	0.2909
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.1565	0.1565
Toxoplasma gondii	PAN domain-containing protein	0.0165	0.7589	0.5
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1565	0.2137
Brugia malayi	Trypsin family protein	0.0067	0.1565	0.2137
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0067	0.1565	0.2137
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.1565	0.1565
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1565	0.2137
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0161	0.7323	0.7323
Loa Loa (eye worm)	hypothetical protein	0.0161	0.7323	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0067	0.1565	0.1565
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1165	0.1591
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.1565	0.1565
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1565	0.2137
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0161	0.7323	0.7323
Echinococcus multilocularis	geminin	0.0205	1	1
Schistosoma mansoni	hypothetical protein	0.0067	0.1565	0.1565
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.1565	0.1565

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7308 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10.4179 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)	13.1154 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)	28.1838 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1729283

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1556482