TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.164 | Formula: C16H20Br2N4O2
H donors: 2 H acceptors: 4 LogP: 3.28 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN(Cc1nc(O)c2c(n1)c(Br)cc(c2)Br)CC(=O)NC(C)C
InChi: 1S/C16H20Br2N4O2/c1-4-22(8-14(23)19-9(2)3)7-13-20-15-11(16(24)21-13)5-10(17)6-12(15)18/h5-6,9H,4,7-8H2,1-3H3,(H,19,23)(H,20,21,24)
InChiKey: NNTFNPBPNRHFFO-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	peroxisome proliferator-activated receptor gamma		No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	relaxin/insulin-like family peptide receptor 1	Starlite/ChEMBL	No references
Homo sapiens	nuclear receptor corepressor 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 multilocularis	guanine nucleotide binding protein G(s) 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
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 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	nuclear receptor co repressor related ncor	Get druggable targets OG5_131772	All targets in OG5_131772
Echinococcus multilocularis	nuclear receptor co repressor related (ncor)	Get druggable targets OG5_131772	All targets in OG5_131772
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
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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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 %
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.008	0.1692	0.2129
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1087	0.1367
Echinococcus granulosus	GPCR family 2	0.0019	0.0192	0.0242
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0249	0.0758
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0249	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0758
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0249	0.0313
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.0249	0.5
Echinococcus granulosus	transcription factor Dp 1	0.0046	0.0862	0.1084
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0738	0.2248
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0192	0.0242
Echinococcus multilocularis	nuclear receptor co repressor related (ncor)	0.0333	0.7947	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0192	0.0242
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0249	0.0313
Echinococcus granulosus	geminin	0.0205	0.478	0.6015
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0249	0.0313
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0192	0.0242
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0249	0.0313
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0249	0.0758
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0249	0.0758
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0249	0.0758
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0249	0.0758
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0249	0.0313
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1209	0.3681
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0249	0.0521
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0758
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.008	0.1692	0.3539
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0249	0.0758
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0249	0.0758
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0249	0.0313
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0249	0.0521
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0249	0.0521
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0249	0.0313
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0192	0.0242
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0249	0.0313
Schistosoma mansoni	coup transcription factor	0.0021	0.0249	0.0521
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1087	0.2273
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0249	0.0758
Loa Loa (eye worm)	hypothetical protein	0.006	0.1209	0.3681
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0249	0.0521
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1209	0.3681
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0249	0.0521
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0249	0.0758
Echinococcus multilocularis	transcription factor Dp 1	0.0046	0.0862	0.1084
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0249	0.0521
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0249	0.0758
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0249	0.0521
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0249	0.0758
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.3285	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0249	0.0313
Brugia malayi	ecdysteroid receptor	0.0021	0.0249	0.0758
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0249	0.0313
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.008	0.1692	0.2129
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.0249	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0192	0.0584
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1087	0.1367
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1209	0.3681
Echinococcus multilocularis	geminin	0.0205	0.478	0.6015
Schistosoma mansoni	hypothetical protein	0.0019	0.0192	0.0402
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	0.1692	0.5
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.008	0.1692	0.515
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0758
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0249	0.0758
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	0.1692	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0758
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0249	0.0313
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0249	0.0758
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.3285	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0249	0.0758
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0249	0.0521
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0249	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0758
Schistosoma mansoni	hypothetical protein	0.0019	0.0192	0.0402
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0192	0.0584
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0249	0.0521
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0249	0.0313
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0249	0.0758
Brugia malayi	MH2 domain containing protein	0.0144	0.3285	1
Brugia malayi	nuclear hormone receptor	0.0021	0.0249	0.0758
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1087	0.3308
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0249	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0758
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0249	0.0758
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0249	0.0758
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0249	0.0758
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1087	0.3308
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0249	0.0758
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.008	0.1692	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0249	0.0313
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1087	0.2273
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0249	0.0521
Brugia malayi	steroid hormone receptor	0.0021	0.0249	0.0758
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.008	0.1692	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0249	0.0313
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	0.1692	0.5
Onchocerca volvulus		0.0021	0.0249	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0758
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0249	0.0758
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1087	0.2273
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.0249	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.0192	0.0402
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0249	0.0521
Schistosoma mansoni	hypothetical protein	0.0205	0.478	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0738	0.2248
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1087	0.1367
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0249	0.0521
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.008	0.1692	0.515
Echinococcus granulosus	nuclear receptor co repressor related ncor	0.0333	0.7947	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0249	0.0313
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0249	0.0758
Schistosoma mansoni	hypothetical protein	0.0205	0.478	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1087	0.1367
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0249	0.0758
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0249	0.0758
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0192	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0192	0.0584
Schistosoma mansoni	hypothetical protein	0.0019	0.0192	0.0402
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0249	0.0758
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0249	0.0313
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0192	0.0584
Schistosoma mansoni	hypothetical protein	0.0041	0.0738	0.1545
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0249	0.0758

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.432 um	PUBCHEM_BIOASSAY: Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3): TR-FRET-based biochemical high throughput dose response assay to identify agonists of the interaction between peroxisome proliferator-activated receptor gamma (PPARg) and nuclear receptor co-repressor 2 (NCOR2). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]	ChEMBL.	No reference
IC50 (functional)	> 39.841 um	PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]	ChEMBL.	No reference
Potency (functional)	1.5849 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)	= 2.2387 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 7.0795 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	35.4813 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)	44.6684 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1511291

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 1401916