TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.01 | Formula: C22H31ClN2O5S
H donors: 1 H acceptors: 4 LogP: 4.04 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl)C)NC1CCCCC1C
InChi: 1S/C22H31ClN2O5S/c1-15-5-3-4-6-20(15)24-21(26)16(2)30-22(27)17-11-13-25(14-12-17)31(28,29)19-9-7-18(23)8-10-19/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,24,26)
InChiKey: ZDEYALZKQPVXIG-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	SMAD family member 2	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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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 multilocularis	guanine nucleotide binding protein G(s) subunit	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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Schistosoma mansoni	unc-13 (munc13)	0.0055	0.0071	0.0113
Schistosoma mansoni	serine/threonine kinase	0.0069	0.0254	0.0406
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.028	0.3149	1
Brugia malayi	Protein kinase domain containing protein	0.0069	0.0254	0.0406
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0069	0.0254	0.0406
Mycobacterium ulcerans	hypothetical protein	0.028	0.3149	0.4492
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0069	0.0254	0.0406
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0069	0.0254	0.0406
Loa Loa (eye worm)	ShTK domain-containing protein	0.0092	0.0571	0.0912
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0069	0.0254	0.0406
Schistosoma mansoni	tyrosinase precursor	0.0092	0.0571	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0299	0.34	0.543
Plasmodium falciparum	lysophospholipase, putative	0.028	0.3149	1
Brugia malayi	Common central domain of tyrosinase family protein	0.0092	0.0571	0.0912
Onchocerca volvulus		0.0299	0.34	1
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.028	0.3149	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1287	0.2056
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0061	0.0156	0.0156
Schistosoma mansoni	fatty-acid amide hydrolase	0.0061	0.0156	0.0249
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.029	0.3281	0.3281
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0175	0.1704	0.2722
Brugia malayi	Amidase family protein	0.0061	0.0156	0.0249
Echinococcus multilocularis	protein kinase c epsilon type	0.0198	0.2027	0.2027
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.028	0.3149	1
Schistosoma mansoni	tyrosinase precursor	0.0092	0.0571	0.0912
Schistosoma mansoni	protein kinase C	0.0055	0.0071	0.0113
Echinococcus granulosus	RNA directed DNA polymerase	0.0167	0.1593	0.1593
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0069	0.0254	0.0406
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0061	0.0156	0.0249
Brugia malayi	Protein kinase domain containing protein	0.0069	0.0254	0.0406
Schistosoma mansoni	serine/threonine protein kinase	0.0198	0.2027	0.3237
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0073	0.0116
Schistosoma mansoni	serine/threonine protein kinase	0.0069	0.0254	0.0406
Schistosoma mansoni	serine/threonine protein kinase	0.0069	0.0254	0.0406
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0069	0.0254	0.0254
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0069	0.0254	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0367	0.4335	0.6924
Loa Loa (eye worm)	amidase	0.0061	0.0156	0.0249
Echinococcus granulosus	unc 13 munc13	0.0055	0.0071	0.0071
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0508	0.6261	0.6261
Onchocerca volvulus		0.0092	0.0571	0.1502
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0069	0.0254	0.0406
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0061	0.0156	0.5
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0069	0.0254	0.0254
Schistosoma mansoni	amidase	0.0508	0.6261	1
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0061	0.0156	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0299	0.34	0.543
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1593	0.2544
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0071	0.0113
Schistosoma mansoni	serine/threonine protein kinase	0.0069	0.0254	0.0406
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0073	0.0073
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Mycobacterium tuberculosis	Possible lysophospholipase	0.028	0.3149	0.4492
Echinococcus granulosus	Protein kinase C brain isozyme	0.029	0.3281	0.3281
Plasmodium falciparum	lysophospholipase, putative	0.028	0.3149	1
Echinococcus granulosus	protein kinase c iota type	0.0117	0.0915	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0571	0.0912
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.028	0.3149	1
Brugia malayi	ShTK domain containing protein	0.0092	0.0571	0.0912
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0061	0.0156	0.0156
Echinococcus granulosus	protein kinase C gamma type	0.0242	0.262	0.262
Brugia malayi	Amidase family protein	0.0061	0.0156	0.0249
Trichomonas vaginalis	conserved hypothetical protein	0.028	0.3149	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0149	0.1356	0.1801
Leishmania major	monoglyceride lipase, putative	0.028	0.3149	1
Loa Loa (eye worm)	amidase	0.0061	0.0156	0.0249
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0143	0.1274	0.1274
Schistosoma mansoni	serine/threonine protein kinase	0.029	0.3281	0.5241
Schistosoma mansoni	atypical protein kinase C	0.0117	0.0915	0.1462
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0069	0.0254	0.0254
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0167	0.1593	0.1593
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0073	0.0116
Brugia malayi	MH2 domain containing protein	0.0144	0.1287	0.2056
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.028	0.3149	1
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Echinococcus multilocularis	serine threonine protein kinase	0.0242	0.262	0.262
Trichomonas vaginalis	conserved hypothetical protein	0.028	0.3149	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0092	0.0571	0.0912
Echinococcus granulosus	serine:threonine protein kinase N2	0.0076	0.0359	0.0359
Schistosoma mansoni	fatty-acid amide hydrolase	0.0508	0.6261	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2254	0.3601
Brugia malayi	Hr1 repeat family protein	0.0069	0.0254	0.0406
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0061	0.0156	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0073	0.0116
Echinococcus granulosus	protein kinase c epsilon type	0.0198	0.2027	0.2027
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0092	0.0571	0.0912
Echinococcus multilocularis	expressed protein	0.0782	1	1
Onchocerca volvulus		0.0092	0.0571	0.1502
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0571	0.0912
Plasmodium falciparum	esterase, putative	0.028	0.3149	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1287	0.2056
Brugia malayi	Protein kinase c protein 2	0.0223	0.2366	0.3779
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0073	0.0073
Schistosoma mansoni	serine/threonine protein kinase	0.029	0.3281	0.5241
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0069	0.0254	0.0254
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.028	0.3149	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0508	0.6261	0.6261
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0055	0.0071	0.0071
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0092	0.0571	0.0912
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0069	0.0254	0.0406
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.028	0.3149	1
Brugia malayi	putative amidase	0.0061	0.0156	0.0249
Echinococcus multilocularis	unc 13 (munc13)	0.0055	0.0071	0.0071
Schistosoma mansoni	serine/threonine protein kinase	0.0069	0.0254	0.0406
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0149	0.1356	0.1801
Brugia malayi	protein kinase C II.	0.0198	0.2027	0.3237
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0508	0.6261	0.6261
Trichomonas vaginalis	AGC family protein kinase	0.0069	0.0254	0.0069
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0076	0.0359	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0347	0.4061	0.6487
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0092	0.0571	0.0912
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.028	0.3149	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0167	0.1593	0.1593
Plasmodium vivax	PST-A protein	0.028	0.3149	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0073	0.0116
Brugia malayi	amidase	0.0508	0.6261	1
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.028	0.3149	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0073	0.0116
Plasmodium falciparum	lysophospholipase, putative	0.028	0.3149	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0069	0.0254	0.0406
Trypanosoma brucei	monoglyceride lipase, putative	0.028	0.3149	1
Trypanosoma cruzi	monoglyceride lipase, putative	0.028	0.3149	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0508	0.6261	0.6261
Echinococcus multilocularis	protein kinase c iota type	0.0117	0.0915	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0508	0.6261	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0549	0.6819	1
Schistosoma mansoni	unc-13 (munc13)	0.0055	0.0071	0.0113
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0198	0.2027	0.3237
Toxoplasma gondii	AGC kinase	0.0069	0.0254	0.5
Loa Loa (eye worm)	ShTK domain-containing protein	0.0092	0.0571	0.0912
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0073	0.0073
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0069	0.0254	0.0254
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0069	0.0254	0.0254
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0061	0.0156	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0299	0.34	0.543
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0069	0.0254	0.0254
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0055	0.0071	0.0071
Echinococcus granulosus	NDR protein kinase	0.0069	0.0254	0.0254
Brugia malayi	Protein kinase domain containing protein	0.0069	0.0254	0.0406
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0073	0.0073
Mycobacterium ulcerans	short chain dehydrogenase	0.0549	0.6819	1
Onchocerca volvulus		0.0092	0.0571	0.1502
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0069	0.0254	0.0254
Echinococcus granulosus	serine:threonine protein kinase N2	0.0069	0.0254	0.0254
Loa Loa (eye worm)	tyrosinase 1	0.0092	0.0571	0.0912
Onchocerca volvulus		0.0092	0.0571	0.1502
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0061	0.0156	0.5
Trypanosoma brucei	monoglyceride lipase, putative	0.028	0.3149	1
Mycobacterium ulcerans	lysophospholipase	0.028	0.3149	0.4492

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.6234 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	17.7828 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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 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

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: CHEMBL1732118

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 1542929