TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 328.877 | Formula: C17H29ClN2O2
H donors: 1 H acceptors: 0 LogP: 3.5 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CNC2CC(C)N(CC2C)C)ccc1OC.Cl
InChi: 1S/C17H28N2O2.ClH/c1-12-11-19(3)13(2)8-15(12)18-10-14-6-7-16(20-4)17(9-14)21-5;/h6-7,9,12-13,15,18H,8,10-11H2,1-5H3;1H
InChiKey: UVINANNSGMMGFL-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
Mus musculus	RAR-related orphan receptor gamma	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
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
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0349	0.0349
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0349	0.0349
Echinococcus multilocularis	cyclin dependent kinase 1	0.013	0.7501	0.7501
Schistosoma mansoni	serine/threonine protein kinase	0.0171	1	1
Brugia malayi	cell division control protein 2 homolog	0.013	0.7501	0.7501
Giardia lamblia	Kinase, CDC7	0.0171	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0349	0.0349
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2957	0.2957
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0349	0.0349
Trypanosoma cruzi	cdc2-related kinase 3	0.013	0.7501	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0349	0.0349
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0349	0.0349
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0349	0.0349
Brugia malayi	ecdysteroid receptor	0.0012	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0349	0.0349
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0349	0.0349
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0349	0.0349
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0349	0.0349
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0349	0.0349
Trypanosoma cruzi	cdc2-related kinase 3	0.013	0.7501	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0349	0.0349
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0349	0.0349
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0349	0.0349
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0349	0.0349
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0349	0.0349
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0349	0.0349
Echinococcus multilocularis	cyclin dependent kinase	0.013	0.7501	0.7501
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0349	0.0349
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0349	0.0349
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0349	0.0349
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2957	0.2957
Echinococcus granulosus	cyclin dependent kinase 1	0.013	0.7501	0.7501
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0349	0.0349
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0349	0.0349
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0349	0.0349
Plasmodium vivax	protein kinase Crk2	0.013	0.7501	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0349	0.0349
Schistosoma mansoni	coup transcription factor	0.0012	0.0349	0.0349
Trypanosoma cruzi	cdc2-related kinase 1	0.013	0.7501	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0349	0.0349
Plasmodium falciparum	protein kinase 5	0.013	0.7501	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0349	0.0349
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0349	0.0349
Echinococcus granulosus	cyclin dependent kinase	0.013	0.7501	0.7501
Trichomonas vaginalis	CMGC family protein kinase	0.0171	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0349	0.0349
Trypanosoma cruzi	cdc2-related kinase 1	0.013	0.7501	0.5
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.013	0.7501	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0349	0.0349
Echinococcus granulosus	cyclin dependent kinase 5	0.013	0.7501	0.7501
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0349	0.0349
Brugia malayi	nuclear hormone receptor	0.0012	0.0349	0.0349
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0349	0.0349
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.013	0.7501	0.7501
Brugia malayi	Protein kinase domain containing protein	0.013	0.7501	0.7501
Onchocerca volvulus		0.0171	1	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.013	0.7501	0.7501
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0349	0.0349
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0349	0.0349
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2957	0.2957
Schistosoma mansoni	serine/threonine protein kinase	0.013	0.7501	0.7501
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0349	0.0349
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.013	0.7501	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2957	0.2957
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.013	0.7501	0.7501
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0349	0.0349
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0127	0.7335	0.7335
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0349	0.0349
Trypanosoma brucei	cdc2-related kinase 1	0.013	0.7501	0.5
Onchocerca volvulus		0.0171	1	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.013	0.7501	0.7501
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0349	0.0349
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0349	0.0349
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0349	0.0349
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0349	0.0349
Entamoeba histolytica	cell division protein kinase 2, putative	0.013	0.7501	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0349	0.0349
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2957	0.2957
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0349	0.0349
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0349	0.0349
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0349	0.0349
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2957	0.2957
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0349	0.0349
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0349	0.0349
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2957	0.2957
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0349	0.0349
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0349	0.0349
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0349	0.0349
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0349	0.0349
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.013	0.7501	0.5
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.013	0.7501	0.7501
Echinococcus multilocularis	CDC7 cell division cycle 7	0.0171	1	1
Loa Loa (eye worm)	CDC7 protein kinase	0.0171	1	1
Brugia malayi	steroid hormone receptor	0.0012	0.0349	0.0349
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2957	0.2957
Echinococcus granulosus	CDC7 cell division cycle 7	0.0171	1	1
Trypanosoma brucei	cdc2-related kinase 3	0.013	0.7501	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0171	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0349	0.0349
Entamoeba histolytica	cell division protein kinase 2, putative	0.013	0.7501	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2957	0.2957
Trichomonas vaginalis	CMGC family protein kinase	0.0171	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0349	0.0349
Schistosoma mansoni	serine/threonine protein kinase	0.013	0.7501	0.7501
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0349	0.0349
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0349	0.0349
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.013	0.7501	0.7501
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0349	0.0349
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0349	0.0349
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0349	0.0349

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	80 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	80 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 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)	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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	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: CHEMBL1611688

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 1456445