TDR Targets

Basic information

Technical information

TDR Targets ID: 1437499
Name: [1-(furan-3-carbonyl)piperidin-3-yl]-(4-metho xy-3,5-dimethylphenyl)methanone
MW: 341.401 | Formula: C20H23NO4
H donors: 0 H acceptors: 2 LogP: 2.98 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cocc1
InChi: 1S/C20H23NO4/c1-13-9-17(10-14(2)19(13)24-3)18(22)15-5-4-7-21(11-15)20(23)16-6-8-25-12-16/h6,8-10,12,15H,4-5,7,11H2,1-3H3
InChiKey: LGCSMEIUPGPKNJ-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

[1-(furan-3-carbonyl)-3-piperidyl]-(4-methoxy-3,5-dimethyl-phenyl)methanone
[1-(3-furyl-oxomethyl)-3-piperidinyl]-(4-methoxy-3,5-dimethylphenyl)methanone
(1-furan-3-ylcarbonylpiperidin-3-yl)-(4-methoxy-3,5-dimethyl-phenyl)methanone
MLS000732339
SMR000315574
[1-(3-furoyl)piperidin-3-yl](4-methoxy-3,5-dimethylphenyl)methanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0384	0.5
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0384	0.5
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0384	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0384	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0384	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0114	0.5189	0.4997
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0384	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0384	0.5
Trypanosoma brucei	unspecified product	0.0023	0.0384	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0384	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0384	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0384	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0384	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0384	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0384	0.5
Leishmania major	DNA polymerase eta, putative	0.0023	0.0384	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0114	0.5189	0.4997
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0384	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0106	0.4763	0.4554
Echinococcus multilocularis	geminin	0.0205	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0384	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0384	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0384	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0384	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0384	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0384	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0384	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0384	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0384	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3663 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)	1.4125 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	3.6964 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)	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)	= 28.1838 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)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	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

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: CHEMBL1585497

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1437499