TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.511 | Formula: C26H27N3O3
H donors: 1 H acceptors: 3 LogP: 3.23 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)Oc1cccnc1
InChi: 1S/C26H27N3O3/c1-19(30)22-5-2-4-20(16-22)18-29-14-11-21(12-15-29)26(31)28-23-7-9-24(10-8-23)32-25-6-3-13-27-17-25/h2-10,13,16-17,21H,11-12,14-15,18H2,1H3,(H,28,31)
InChiKey: KQXAUPWOOWXHPH-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	thioredoxin reductase	0.0053	0.2016	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1539	0.1547
Trypanosoma brucei	trypanothione reductase	0.0053	0.2016	0.5
Schistosoma mansoni	bromodomain containing protein	0.0076	0.3642	0.3642
Trypanosoma cruzi	trypanothione reductase, putative	0.0053	0.2016	0.5
Schistosoma mansoni	hypothetical protein	0.0168	0.9949	0.9949
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2759	0.2759
Entamoeba histolytica	hypothetical protein	0.0043	0.1367	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1539	0.1539
Loa Loa (eye worm)	glutathione reductase	0.0053	0.2016	0.4618
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0134	0.7617	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.2759	0.2773
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.2759	0.5545
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1209	0.183
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0121	0.6688	0.8342
Schistosoma mansoni	hypothetical protein	0.0168	0.9949	0.9949
Loa Loa (eye worm)	hypothetical protein	0.006	0.2523	0.5833
Brugia malayi	glutathione reductase	0.0053	0.2016	0.3764
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.2759	0.6399
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0134	0.7617	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1209	0.1209
Brugia malayi	Bromodomain containing protein	0.0046	0.156	0.2673
Plasmodium falciparum	thioredoxin reductase	0.0053	0.2016	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.1367	0.5
Brugia malayi	hypothetical protein	0.0043	0.1367	0.2209
Brugia malayi	TAR-binding protein	0.0064	0.2759	0.5545
Schistosoma mansoni	hypothetical protein	0.0025	0.0088	0.0088
Loa Loa (eye worm)	RNA binding protein	0.0064	0.2759	0.6399
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1539	0.1547
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0121	0.6688	0.8342
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0247	0.0249
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.3344	0.3361
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1367	0.1367
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2759	0.2759
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2523	0.4979
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1539	0.1539
Echinococcus granulosus	tar DNA binding protein	0.0064	0.2759	0.2773
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2759	0.2759
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1539	0.2622
Brugia malayi	Bromodomain containing protein	0.0091	0.4619	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1367	0.1374
Loa Loa (eye worm)	thioredoxin reductase	0.0053	0.2016	0.4618
Mycobacterium tuberculosis	Probable oxidoreductase	0.0134	0.7617	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.1363	0.137
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1539	0.1539
Plasmodium vivax	glutathione reductase, putative	0.0053	0.2016	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.2759	0.6399
Echinococcus multilocularis	geminin	0.0168	0.9949	1
Brugia malayi	RNA binding protein	0.0064	0.2759	0.5545
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.3344	0.3361
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0121	0.6688	0.8342
Schistosoma mansoni	hypothetical protein	0.0043	0.1367	0.1367
Leishmania major	trypanothione reductase	0.0053	0.2016	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.4262	1
Brugia malayi	Thioredoxin reductase	0.0053	0.2016	0.3764
Echinococcus granulosus	thioredoxin glutathione reductase	0.0053	0.2016	0.2026
Mycobacterium tuberculosis	Probable reductase	0.0121	0.6688	0.8342
Plasmodium vivax	thioredoxin reductase, putative	0.0053	0.2016	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1367	0.1374
Plasmodium falciparum	glutathione reductase	0.0053	0.2016	0.5
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0121	0.6688	0.8342
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2759	0.2759
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2523	0.5833
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2523	0.4979
Entamoeba histolytica	hypothetical protein	0.0043	0.1367	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1764	0.4014
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1209	0.2684
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0053	0.2016	0.2026
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1539	0.3476
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2759	0.2759
Echinococcus granulosus	geminin	0.0168	0.9949	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1539	0.1547
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0134	0.7617	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1539	0.1547
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0247	0.0249
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.1363	0.137
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1566	0.3541
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0247	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1923	0.4395
Mycobacterium tuberculosis	Probable dehydrogenase	0.0121	0.6688	0.8342
Entamoeba histolytica	hypothetical protein	0.0043	0.1367	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.3115 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)	1.7783 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	11.5821 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)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	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 (binding)	= 35.4813 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)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	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: CHEMBL1388965

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1274660