TDR Targets

Basic information

Technical information

TDR Targets ID: 1292678
Name: 2-(3-furan-2-yl-3-phenylpropyl)isoindole-1,3- dione
MW: 331.365 | Formula: C21H17NO3
H donors: 0 H acceptors: 2 LogP: 3.77 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1N(CCC(c2ccco2)c2ccccc2)C(=O)c2c1cccc2
InChi: 1S/C21H17NO3/c23-20-17-9-4-5-10-18(17)21(24)22(20)13-12-16(19-11-6-14-25-19)15-7-2-1-3-8-15/h1-11,14,16H,12-13H2
InChiKey: YPKZONTUWJSOQS-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

2-[3-(2-furyl)-3-phenyl-propyl]isoindoline-1,3-dione
2-[3-(2-furyl)-3-phenylpropyl]isoindoline-1,3-dione
2-[3-(2-furyl)-3-phenyl-propyl]isoindoline-1,3-quinone
2-(3-furan-2-yl-3-phenyl-propyl)isoindole-1,3-dione
2-[3-(2-furyl)-3-phenylpropyl]-1H-isoindole-1,3(2H)-dione
MLS000536310
SMR000143348

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	neuropeptide S receptor 1	Starlite/ChEMBL	No references
Homo sapiens	vitamin D (1,25- dihydroxyvitamin D3) receptor	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	steroid hormone receptor	vitamin D (1,25- dihydroxyvitamin D3) receptor	427 aa	416 aa	24.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.053	0.3427	0.5423
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0455	0.2654
Brugia malayi	MH2 domain containing protein	0.0101	0.0486	0.0486
Loa Loa (eye worm)	RNA binding protein	0.053	0.3427	0.3427
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0195	0.1127	0.2046
Echinococcus multilocularis	Smad4	0.0101	0.0486	0.0882
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0195	0.1127	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0195	0.1127	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0195	0.1127	0.2046
Brugia malayi	MH2 domain containing protein	0.0045	0.0101	0.0101
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.0119	0.0695
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0045	0.0101	0.042
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0455	0.2654
Schistosoma mansoni	hypothetical protein	0.0035	0.0033	0.0052
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0455	0.2654
Echinococcus granulosus	neuropeptide s receptor	0.0558	0.362	0.6575
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0097	0.0455	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0097	0.0455	0.0455
Schistosoma mansoni	kinase	0.0049	0.0128	0.0202
Brugia malayi	RNA binding protein	0.053	0.3427	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0441	0.2813	0.2813
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0712	0.4673	0.7395
Schistosoma mansoni	hypothetical protein	0.0441	0.2813	0.445
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0455	0.2654
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0097	0.0455	0.1548
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1393	0.9342	0.9342
Echinococcus granulosus	mothers against decapentaplegic 2	0.0045	0.0101	0.0184
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0097	0.0455	0.0826
Schistosoma mansoni	serine/threonine protein kinase	0.0097	0.0455	0.0719
Brugia malayi	Latrophilin receptor protein 2	0.0441	0.2813	0.2813
Giardia lamblia	Kinase, PLK	0.0097	0.0455	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.0119	0.0695
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0195	0.1127	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0101	0.0486	0.0882
Schistosoma mansoni	hypothetical protein	0.0952	0.632	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0045	0.0101	0.0101
Brugia malayi	N-terminal motif family protein	0.0381	0.2407	0.2407
Loa Loa (eye worm)	glutaminase	0.028	0.1713	0.1713
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0712	0.4673	0.4673
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0097	0.0455	0.0455
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0195	0.1127	0.1127
Schistosoma mansoni	tar DNA-binding protein	0.053	0.3427	0.5423
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0712	0.4673	0.8488
Echinococcus multilocularis	neuropeptide s receptor	0.0558	0.362	0.6575
Brugia malayi	TAR-binding protein	0.053	0.3427	0.3427
Echinococcus multilocularis	tar DNA binding protein	0.053	0.3427	0.6225
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0035	0.0033	0.006
Schistosoma mansoni	smad1 5 8 and	0.0101	0.0486	0.0769
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.0455	0.1548
Schistosoma mansoni	smad	0.0101	0.0486	0.0769
Schistosoma mansoni	tar DNA-binding protein	0.053	0.3427	0.5423
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0175	0.0175
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0045	0.0101	0.0184
Trypanosoma brucei	polo-like protein kinase	0.0097	0.0455	0.1548
Loa Loa (eye worm)	nuclear factor I	0.0056	0.0175	0.0175
Brugia malayi	MH1 domain containing protein	0.0056	0.0175	0.0175
Brugia malayi	glutaminase DH11.1	0.028	0.1713	0.1713
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0195	0.1127	0.2046
Loa Loa (eye worm)	hypothetical protein	0.0152	0.083	0.083
Brugia malayi	hypothetical protein	0.0152	0.083	0.083
Onchocerca volvulus		0.0152	0.083	0.345
Loa Loa (eye worm)	hypothetical protein	0.0952	0.632	0.632
Schistosoma mansoni	tar DNA-binding protein	0.053	0.3427	0.5423
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0712	0.4673	0.4673
Echinococcus granulosus	tar DNA binding protein	0.053	0.3427	0.6225
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0712	0.4673	0.8488
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0441	0.2813	0.5108
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0331	0.0331
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.0455	0.1548
Brugia malayi	isocitrate dehydrogenase	0.0195	0.1127	0.1127
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0195	0.1127	1
Brugia malayi	hypothetical protein	0.0051	0.014	0.014
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.1393	0.9342	0.9342
Brugia malayi	MH2 domain containing protein	0.0101	0.0486	0.0486
Echinococcus granulosus	mothers against decapentaplegic 5	0.0101	0.0486	0.0882
Mycobacterium ulcerans	glutaminase	0.028	0.1713	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0712	0.4673	0.7395
Schistosoma mansoni	hypothetical protein	0.0441	0.2813	0.445
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.5506	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1393	0.9342	0.9342
Echinococcus multilocularis	GPCR, family 2	0.0441	0.2813	0.5108
Loa Loa (eye worm)	MH1 domain-containing protein	0.0101	0.0486	0.0486
Schistosoma mansoni	smad1 5 8 and	0.0101	0.0486	0.0769
Schistosoma mansoni	hypothetical protein	0.0441	0.2813	0.445
Echinococcus multilocularis	isocitrate dehydrogenase	0.0195	0.1127	0.2046
Schistosoma mansoni	Smad4	0.0101	0.0486	0.0769
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0195	0.1127	0.1783
Loa Loa (eye worm)	Smad1	0.0101	0.0486	0.0486
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0441	0.2813	0.5108
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0195	0.1127	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0045	0.0101	0.0101
Echinococcus granulosus	GPCR family 2	0.0441	0.2813	0.5108
Echinococcus granulosus	Smad4	0.0101	0.0486	0.0882
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.5506	1
Brugia malayi	hypothetical protein	0.0079	0.0331	0.0331
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.053	0.3427	0.3427
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0195	0.1127	0.2046
Echinococcus multilocularis	smad	0.0101	0.0486	0.0882
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0455	0.2654
Schistosoma mansoni	smad	0.0045	0.0101	0.016
Echinococcus granulosus	mothers against decapentaplegic 6	0.0045	0.0101	0.0184
Toxoplasma gondii	isocitrate dehydrogenase	0.0195	0.1127	1
Brugia malayi	MH1 domain containing protein	0.0101	0.0486	0.0486
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0455	0.2654
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0101	0.0486	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0381	0.2407	0.2407
Schistosoma mansoni	glutaminase	0.028	0.1713	0.271
Loa Loa (eye worm)	MH2 domain-containing protein	0.0101	0.0486	0.0486
Brugia malayi	MH1 domain containing protein	0.0101	0.0486	0.0486
Schistosoma mansoni	smad1 5 8 and	0.0101	0.0486	0.0769
Schistosoma mansoni	tar DNA-binding protein	0.053	0.3427	0.5423
Brugia malayi	MH1 domain containing protein	0.0056	0.0175	0.0175
Schistosoma mansoni	hypothetical protein	0.0441	0.2813	0.445
Schistosoma mansoni	Smad4	0.0045	0.0101	0.016
Brugia malayi	Isocitrate dehydrogenase	0.0195	0.1127	0.1127
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0441	0.2813	0.2813
Echinococcus granulosus	smad	0.0101	0.0486	0.0882
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0035	0.0033	0.006
Trichomonas vaginalis	glutaminase, putative	0.028	0.1713	1
Loa Loa (eye worm)	hypothetical protein	0.1393	0.9342	0.9342
Echinococcus granulosus	neuropeptide receptor A26	0.0558	0.362	0.6575
Brugia malayi	latrophilin 2 splice variant baaae	0.0952	0.632	0.632
Loa Loa (eye worm)	glutaminase 2	0.028	0.1713	0.1713
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0101	0.0486	0.0882
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0195	0.1127	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0712	0.4673	0.8488
Brugia malayi	Smad1	0.0101	0.0486	0.0486
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0712	0.4673	0.7395
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0045	0.0101	0.0184
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0441	0.2813	0.5108
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0101	0.0101
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0195	0.1127	0.2046
Schistosoma mansoni	Smad4	0.0045	0.0101	0.016
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0455	0.2654
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0441	0.2813	0.2813
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0381	0.2407	1
Loa Loa (eye worm)	TAR-binding protein	0.053	0.3427	0.3427
Brugia malayi	RNA recognition motif domain containing protein	0.053	0.3427	0.3427
Toxoplasma gondii	isocitrate dehydrogenase	0.0195	0.1127	1
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.5506	0.8712
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0441	0.2813	0.5108
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0195	0.1127	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0195	0.1127	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0712	0.4673	0.8488
Brugia malayi	mothers against decapentaplegic homolog 3	0.0045	0.0101	0.0101
Echinococcus multilocularis	neuropeptide receptor A26	0.0558	0.362	0.6575
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0101	0.0486	0.0882
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0097	0.0455	0.1889
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0097	0.0455	0.0826

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	19.9526 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)	22.3872 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 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)	32.6427 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	89.1251 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)	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: CHEMBL1407165

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 1292678