TDR Targets

Basic information

Technical information

TDR Targets ID: 1645233
Name: dimethyl (6R,7R,8R,9R)-7-(3-chlorophenyl)-9-h ydroxy-9-methyl-1-thia-4-azaspiro[4.5]decane- 6,8-dicarboxylate
MW: 413.916 | Formula: C19H24ClNO5S
H donors: 2 H acceptors: 3 LogP: 2.54 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H]1[C@@H](c2cccc(c2)Cl)[C@H](C(=O)OC)C2(C[C@@]1(C)O)NCCS2
InChi: 1S/C19H24ClNO5S/c1-18(24)10-19(21-7-8-27-19)15(17(23)26-3)13(14(18)16(22)25-2)11-5-4-6-12(20)9-11/h4-6,9,13-15,21,24H,7-8,10H2,1-3H3/t13-,14+,15-,18-,19?/m1/s1
InChiKey: KYHPLRLVDSNBCZ-MUJFYMCSSA-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

(6R,7R,8R,9R)-7-(3-chlorophenyl)-9-hydroxy-9-methyl-1-thia-4-azaspiro[4.5]decane-6,8-dicarboxylic acid dimethyl ester
NCI60_038575
NSC709317

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
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Brugia malayi	EGF-like domain containing protein	0.012	0.0022	0.0071
Echinococcus multilocularis	fibropellin Ia	0.012	0.0022	0.0018
Echinococcus granulosus	slit 2 protein	0.012	0.0022	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0315	0.0094	0.037
Schistosoma mansoni	hypothetical protein	0.012	0.0022	0.0016
Schistosoma mansoni	notch	0.012	0.0022	0.0016
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.6904	0.2535	0.2532
Echinococcus granulosus	neurogenic locus protein delta	0.012	0.0022	0.0018
Echinococcus multilocularis	neurogenic locus notch protein	0.012	0.0022	0.0018
Brugia malayi	Sodium:solute symporter family protein	0.6904	0.2535	1
Brugia malayi	EGF-like domain containing protein	0.012	0.0022	0.0071
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Loa Loa (eye worm)	Notch2	0.012	0.0022	0.0085
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.6904	0.2535	0.2532
Echinococcus multilocularis	sodium:myo inositol cotransporter	2.7055	1	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0315	0.0094	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0315	0.0094	0.037
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Brugia malayi	Fibulin-1 precursor	0.0315	0.0094	0.0357
Echinococcus multilocularis	neurogenic locus protein delta	0.012	0.0022	0.0018
Echinococcus granulosus	sodium:myo inositol cotransporter	2.7055	1	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.012	0.0022	0.0018
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0072	0.0004	0.0014
Echinococcus granulosus	delta-like protein 1	0.012	0.0022	0.0018
Brugia malayi	Calcium binding EGF domain containing protein	0.012	0.0022	0.0071
Echinococcus granulosus	protein jagged 2	0.012	0.0022	0.0018
Schistosoma mansoni	high-affinity choline transporter	0.6904	0.2535	0.253
Echinococcus multilocularis	laminin	0.0315	0.0094	0.009
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Echinococcus multilocularis	neural cadherin	0.012	0.0022	0.0018
Brugia malayi	Cadherin domain containing protein	0.012	0.0022	0.0071
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0315	0.0094	0.037
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0315	0.0094	0.0288
Brugia malayi	EGF-like domain containing protein	0.012	0.0022	0.0071
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Echinococcus multilocularis	solute carrier family 5	2.7055	1	1
Echinococcus granulosus	solute carrier family 5	2.7055	1	1
Schistosoma mansoni	notch	0.012	0.0022	0.0016
Schistosoma mansoni	septate junction protein	0.012	0.0022	0.0016
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Schistosoma mansoni	notch	0.012	0.0022	0.0016
Echinococcus granulosus	neurogenic locus notch protein 4	0.012	0.0022	0.0018
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Echinococcus granulosus	high affinity choline transporter 1	0.6904	0.2535	0.2532
Schistosoma mansoni	notch	0.012	0.0022	0.0016
Brugia malayi	GCC2 and GCC3 family protein	0.012	0.0022	0.0071
Echinococcus granulosus	laminin	0.0315	0.0094	0.009
Brugia malayi	GH02984p	0.6904	0.2535	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Schistosoma mansoni	inositol transporter	2.7055	1	1
Echinococcus granulosus	neurogenic locus notch protein	0.012	0.0022	0.0018
Schistosoma mansoni	hypothetical protein	0.012	0.0022	0.0016
Echinococcus multilocularis	protein jagged 1	0.012	0.0022	0.0018
Echinococcus multilocularis	neurogenic locus notch protein	0.012	0.0022	0.0018
Schistosoma mansoni	hypothetical protein	0.012	0.0022	0.0016
Echinococcus multilocularis	high affinity choline transporter 1	0.6904	0.2535	0.2532
Schistosoma mansoni	sodium/solute symporter	0.6904	0.2535	0.253
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0315	0.0094	0.0088
Echinococcus granulosus	sodium:glucose cotransporter 2	2.7055	1	1
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0315	0.0094	0.037
Schistosoma mansoni	hypothetical protein	0.012	0.0022	0.0016
Echinococcus granulosus	neurogenic locus notch protein	0.012	0.0022	0.0018
Brugia malayi	Calcium binding EGF domain containing protein	0.012	0.0022	0.0071
Brugia malayi	EGF-like domain containing protein	0.012	0.0022	0.0071
Onchocerca volvulus	Arrow homolog	0.0315	0.0094	0.0288
Echinococcus multilocularis	protein jagged 1	0.012	0.0022	0.0018
Onchocerca volvulus		0.6904	0.2535	1
Loa Loa (eye worm)	notch protein	0.012	0.0022	0.0085
Brugia malayi	EGF-like domain containing protein	0.012	0.0022	0.0071
Echinococcus multilocularis	sodium:glucose cotransporter 2	2.7055	1	1
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0315	0.0094	0.037
Brugia malayi	Muscle positioning protein 4	0.012	0.0022	0.0071
Echinococcus granulosus	protein jagged 1	0.012	0.0022	0.0018
Echinococcus granulosus	Tolloid protein 1	0.0315	0.0094	0.009
Schistosoma mansoni	hypothetical protein	0.012	0.0022	0.0016
Schistosoma mansoni	notch	0.012	0.0022	0.0016
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Echinococcus granulosus	notch	0.012	0.0022	0.0018
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Echinococcus granulosus	protein jagged 1	0.012	0.0022	0.0018
Echinococcus multilocularis	Tolloid protein 1	0.0315	0.0094	0.009
Schistosoma mansoni	inositol transporter	2.7055	1	1
Loa Loa (eye worm)	hypothetical protein	0.6904	0.2535	1
Loa Loa (eye worm)	hypothetical protein	0.0315	0.0094	0.037
Echinococcus multilocularis	slit 2 protein	0.012	0.0022	0.0018
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0315	0.0094	0.0357
Echinococcus granulosus	fibropellin Ia	0.012	0.0022	0.0018
Schistosoma mansoni	laminin gamma-3 chain	0.012	0.0022	0.0016
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Brugia malayi	EGF-like domain containing protein	0.012	0.0022	0.0071
Brugia malayi	Delta serrate ligand family protein	0.012	0.0022	0.0071
Schistosoma mansoni	cell polarity protein	0.012	0.0022	0.0016
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0067	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Echinococcus multilocularis	fat cadherin tumor suppressor	0.012	0.0022	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0315	0.0094	0.037
Giardia lamblia	High cysteine protein	0.012	0.0022	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0315	0.0094	0.0357
Loa Loa (eye worm)	cytochrome P450 family protein	0.0073	0.0004	0.0016
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.012	0.0022	0.0016
Brugia malayi	notch-like transmembrane receptor	0.012	0.0022	0.0071
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0067	0.0002	0.5
Echinococcus multilocularis	notch	0.012	0.0022	0.0018
Schistosoma mansoni	hypothetical protein	0.012	0.0022	0.0016
Echinococcus multilocularis	neurogenic locus protein delta	0.012	0.0022	0.0018
Brugia malayi	Cadherin domain containing protein	0.012	0.0022	0.0071
Echinococcus granulosus	neural cadherin	0.012	0.0022	0.0018
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.012	0.0022	0.0071
Loa Loa (eye worm)	hypothetical protein	0.6904	0.2535	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Schistosoma mansoni	hypothetical protein	0.012	0.0022	0.0016
Echinococcus multilocularis	fibrillin 1	0.0315	0.0094	0.009
Schistosoma mansoni	slit	0.012	0.0022	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0315	0.0094	0.037
Schistosoma mansoni	notch	0.012	0.0022	0.0016
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Echinococcus multilocularis	protein jagged 2	0.012	0.0022	0.0018
Echinococcus granulosus	protein jagged 2	0.012	0.0022	0.0018
Brugia malayi	Calcium binding EGF domain containing protein	0.012	0.0022	0.0071
Brugia malayi	EGF-like domain containing protein	0.012	0.0022	0.0071
Schistosoma mansoni	egf-like domain protein	0.0315	0.0094	0.0088
Brugia malayi	Cytochrome P450 family protein	0.0073	0.0004	0.0002
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Loa Loa (eye worm)	hypothetical protein	0.012	0.0022	0.0085
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.6904	0.2535	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.651	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.591	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.486	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.348	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.32	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.133	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.065	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	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: CHEMBL1985012

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 1645233