TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.419 | Formula: C21H35BrN2O2
H donors: 1 H acceptors: 2 LogP: 5.44 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.Br
InChi: 1S/C21H34N2O2.BrH/c1-20(2,3)16-12-15(13-17(19(16)25)21(4,5)6)18(24)14-23-10-8-22(7)9-11-23;/h12-13,25H,8-11,14H2,1-7H3;1H
InChiKey: SHKLWHNAOCSPLU-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
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	v-ets avian erythroblastosis virus E26 oncogene homolog	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09435 transcriptional regulator ERG, putative	Get druggable targets OG5_131947	All targets in OG5_131947
Schistosoma mansoni	ets-related	Get druggable targets OG5_131947	All targets in OG5_131947
Loa Loa (eye worm)	fli-1 protein	Get druggable targets OG5_131947	All targets in OG5_131947
Brugia malayi	Fli-1 protein	Get druggable targets OG5_131947	All targets in OG5_131947

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	MH2 domain containing protein	0.0114	0.0407	0.0389
Loa Loa (eye worm)	MH2 domain-containing protein	0.168	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0579	0.3253	1
Brugia malayi	MH2 domain containing protein	0.0114	0.0407	0.0389
Brugia malayi	MH1 domain containing protein	0.0114	0.0407	0.0389
Toxoplasma gondii	LsmAD domain-containing protein	0.0107	0.0362	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0216	0.0666
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0723	0.4137	0.4126
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0083	0.0216	0.0666
Echinococcus granulosus	smad	0.0114	0.0407	0.1251
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0354	0.1874	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0114	0.0407	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0354	0.1874	0.1859
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0579	0.3253	0.324
Loa Loa (eye worm)	fli-1 protein	0.0265	0.1332	0.1316
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.3253	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0107	0.0362	1
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0051	0.0019	0.0058
Schistosoma mansoni	hypothetical protein	0.0494	0.2735	0.8407
Brugia malayi	TAR-binding protein	0.0579	0.3253	0.324
Schistosoma mansoni	gabp alpha	0.0087	0.0241	0.0742
Loa Loa (eye worm)	hypothetical protein	0.0229	0.1108	0.1091
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0216	0.0666
Schistosoma mansoni	smad1 5 8 and	0.0114	0.0407	0.1251
Brugia malayi	Isocitrate dehydrogenase	0.0083	0.0216	0.0198
Brugia malayi	MH1 domain containing protein	0.0114	0.0407	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0093	0.0075
Brugia malayi	MH1 domain containing protein	0.0063	0.0093	0.0075
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.3253	1
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0087	0.0241	0.0223
Echinococcus granulosus	GA binding protein alpha chain	0.0087	0.0241	0.0742
Schistosoma mansoni	smad	0.0114	0.0407	0.1251
Loa Loa (eye worm)	Smad1	0.0114	0.0407	0.0389
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0114	0.0407	0.1251
Schistosoma mansoni	hypothetical protein	0.0229	0.1108	0.3405
Echinococcus granulosus	Smad4	0.0114	0.0407	0.1251
Schistosoma mansoni	hypothetical protein	0.0229	0.1108	0.3405
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0229	0.1108	0.3405
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.3253	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0723	0.4137	0.4126
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0229	0.1108	0.3405
Loa Loa (eye worm)	TAR-binding protein	0.0579	0.3253	0.324
Brugia malayi	N-terminal motif family protein	0.0354	0.1874	0.1859
Brugia malayi	Ets-domain containing protein	0.0087	0.0241	0.0223
Brugia malayi	Fli-1 protein	0.0265	0.1332	0.1316
Echinococcus multilocularis	Smad4	0.0114	0.0407	0.1251
Schistosoma mansoni	smad	0.0051	0.0019	0.0058
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0083	0.0216	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0362	0.0344
Schistosoma mansoni	smad1 5 8 and	0.0114	0.0407	0.1251
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0229	0.1108	0.1091
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0723	0.4137	0.4126
Brugia malayi	RNA recognition motif domain containing protein	0.0579	0.3253	0.324
Plasmodium falciparum	ataxin-2 like protein, putative	0.0107	0.0362	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0107	0.0362	1
Brugia malayi	hypothetical protein	0.0107	0.0362	0.0344
Echinococcus granulosus	mothers against decapentaplegic 2	0.0051	0.0019	0.0058
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0229	0.1108	0.1091
Brugia malayi	Ets-domain containing protein	0.0087	0.0241	0.0223
Brugia malayi	latrophilin 2 splice variant baaae	0.0494	0.2735	0.2721
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.3253	1
Brugia malayi	RNA binding protein	0.0579	0.3253	0.324
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0083	0.0216	0.0666
Echinococcus multilocularis	GPCR, family 2	0.0229	0.1108	0.3405
Brugia malayi	hypothetical protein	0.0157	0.0669	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0723	0.4137	0.4126
Echinococcus granulosus	tar DNA binding protein	0.0579	0.3253	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0216	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0669	0.0651
Schistosoma mansoni	Smad4	0.0114	0.0407	0.1251
Leishmania major	hypothetical protein, conserved	0.0107	0.0362	1
Brugia malayi	isocitrate dehydrogenase	0.0083	0.0216	0.0198
Trypanosoma brucei	PAB1-binding protein , putative	0.0107	0.0362	1
Brugia malayi	MH1 domain containing protein	0.0063	0.0093	0.0075
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0114	0.0407	0.1251
Schistosoma mansoni	ets-related	0.0265	0.1332	0.4095
Onchocerca volvulus		0.0157	0.0669	0.3503
Brugia malayi	hypothetical protein	0.0069	0.0129	0.0111
Loa Loa (eye worm)	nuclear factor I	0.0063	0.0093	0.0075
Trypanosoma cruzi	PAB1-binding protein , putative	0.0107	0.0362	1
Schistosoma mansoni	smad1 5 8 and	0.0114	0.0407	0.1251
Echinococcus multilocularis	smad	0.0114	0.0407	0.1251
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0229	0.1108	0.3405
Loa Loa (eye worm)	RNA binding protein	0.0579	0.3253	0.324
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0083	0.0216	0.0198
Brugia malayi	Smad1	0.0114	0.0407	0.0389
Echinococcus multilocularis	isocitrate dehydrogenase	0.0083	0.0216	0.0666
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0114	0.0407	0.1251
Schistosoma mansoni	Smad4	0.0051	0.0019	0.0058
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0229	0.1108	0.3405
Schistosoma mansoni	hypothetical protein	0.0229	0.1108	0.3405
Schistosoma mansoni	Smad4	0.0051	0.0019	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0494	0.2735	0.2721
Plasmodium vivax	ataxin-2 like protein, putative	0.0107	0.0362	1
Echinococcus granulosus	mothers against decapentaplegic 6	0.0051	0.0019	0.0058
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0083	0.0216	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.168	1	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0114	0.0407	0.1251
Schistosoma mansoni	hypothetical protein	0.0229	0.1108	0.3405
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.3253	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0114	0.0407	0.0389
Echinococcus multilocularis	GA binding protein alpha chain	0.0087	0.0241	0.0742
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0051	0.0019	0.0058
Echinococcus granulosus	GPCR family 2	0.0229	0.1108	0.3405
Echinococcus granulosus	mothers against decapentaplegic 5	0.0114	0.0407	0.1251
Brugia malayi	Latrophilin receptor protein 2	0.0229	0.1108	0.1091
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0164	0.0145

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 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)	10 uM	PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	25.929 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)	31.6228 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
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)	39.8107 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	89.1251 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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1439112

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 1320791