TDR Targets

Basic information

Technical information

TDR Targets ID: 1447569
Name: 2-(3-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5, 6,7,7a-tetrahydro-3H-pyrrolo[2,1-e]imidazol-1 -one
MW: 372.845 | Formula: C20H21ClN2O3
H donors: 0 H acceptors: 1 LogP: 3.84 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(OC)cccc1C1N(c2cccc(c2)Cl)C(=O)C2N1CCC2
InChi: 1S/C20H21ClN2O3/c1-25-17-10-4-8-15(18(17)26-2)19-22-11-5-9-16(22)20(24)23(19)14-7-3-6-13(21)12-14/h3-4,6-8,10,12,16,19H,5,9,11H2,1-2H3
InChiKey: AOBJLLIVAWTGBS-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

MLS000117203
SMR000094156

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	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
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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 granulosus	guanine nucleotide binding protein Gs 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
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

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	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.118	0.118
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.118	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.118	0.118
Brugia malayi	ecdysteroid receptor	0.0012	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0012	0.118	0.118
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.118	0.118
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.118	0.118
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.118	0.118
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0012	0.118	0.118
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0.7583	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.118	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.118	0.118
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.118	0.118
Brugia malayi	nuclear receptor NHR-88	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0012	0.118	0.118
Schistosoma mansoni	coup transcription factor	0.0012	0.118	0.118
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.118	0.118
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.118	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.118	0.118
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.118	0.118
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.118	0.118
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.118	0.118
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.118	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.118	0.118
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.118	0.118
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.118	0.118
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.7583	0.7583
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.118	0.118
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.118	0.118
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.118	0.118
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0012	0.118	0.118
Brugia malayi	steroid hormone receptor	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.118	0.118
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.118	0.118
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.118	0.118
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.118	0.118
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.118	0.118
Entamoeba histolytica	hypothetical protein	0.0043	0.7583	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0.7583	0.7583
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.118	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.118	0.118
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.118	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.118	0.118
Entamoeba histolytica	hypothetical protein	0.0043	0.7583	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.118	0.118
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.118	0.118
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.118	0.118
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.7583	0.7583
Onchocerca volvulus		0.0012	0.118	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.118	0.118
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0012	0.118	0.118
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.118	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.118	0.118
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.118	0.118
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.118	0.118
Brugia malayi	nuclear hormone receptor	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.118	0.118
Entamoeba histolytica	hypothetical protein	0.0043	0.7583	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.7583	0.7583
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.118	0.118
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.118	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.118	0.118
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Brugia malayi	hypothetical protein	0.0043	0.7583	0.7583
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.118	0.118
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.118	0.118
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.118	0.118
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.118	0.118
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.118	0.118

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 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)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 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
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	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: CHEMBL1595593

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1447569