TDR Targets

Basic information

Technical information

TDR Targets ID: 1551598
Name: N-[2-[1-[(2-fluoro-5-methoxyphenyl)methyl]pip eridin-4-yl]pyrazol-3-yl]oxolane-3-carboxamid e
MW: 402.462 | Formula: C21H27FN4O3
H donors: 1 H acceptors: 2 LogP: 1.75 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1)F
InChi: 1S/C21H27FN4O3/c1-28-18-2-3-19(22)16(12-18)13-25-9-5-17(6-10-25)26-20(4-8-23-26)24-21(27)15-7-11-29-14-15/h2-4,8,12,15,17H,5-7,9-11,13-14H2,1H3,(H,24,27)
InChiKey: CVBHRFXFXQZLQN-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

N-[2-[1-[(2-fluoro-5-methoxy-phenyl)methyl]-4-piperidyl]pyrazol-3-yl]tetrahydrofuran-3-carboxamide
N-[2-[1-[(2-fluoro-5-methoxyphenyl)methyl]-4-piperidinyl]-3-pyrazolyl]-3-tetrahydrofurancarboxamide
N-[2-[1-(2-fluoro-5-methoxy-benzyl)-4-piperidyl]pyrazol-3-yl]tetrahydrofuran-3-carboxamide
N-[2-[1-[(2-fluoro-5-methoxy-phenyl)methyl]piperidin-4-yl]pyrazol-3-yl]oxolane-3-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
Brugia malayi	nuclear hormone receptor	0.001	0.0235	0.0307
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.001	0.0235	0.0307
Loa Loa (eye worm)	hypothetical protein	0.001	0.0235	0.0307
Loa Loa (eye worm)	hypothetical protein	0.001	0.0235	0.0307
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0235	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2865	0.2865
Plasmodium falciparum	histone acetyltransferase GCN5	0.0043	0.1876	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0235	0.0307
Brugia malayi	steroid hormone receptor	0.001	0.0235	0.0307
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0235	0.0235
Brugia malayi	acetyltransferase, GNAT family protein	0.0158	0.7673	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0235	0.0307
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0235	0.5
Schistosoma mansoni	coup transcription factor	0.001	0.0235	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0235	0.0307
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0235	0.0307
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0235	0.0235
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0235	0.0235
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.2865	0.3734
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0047	0.207	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0235	0.0235
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0235	0.0235
Brugia malayi	ecdysteroid receptor	0.001	0.0235	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0235	0.0307
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0235	0.0307
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0235	0.0307
Loa Loa (eye worm)	hypothetical protein	0.001	0.0235	0.0307
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0235	0.0307
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0235	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2865	0.2865
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0235	0.0307
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.001	0.0235	0.0307
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0235	0.0235
Brugia malayi	RNA binding protein	0.0062	0.2865	0.3734
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0235	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0235	0.0307
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0235	0.0307
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2865	0.2865
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0154	0.745	0.745
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0235	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0235	0.0307
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0235	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0235	0.0307
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0158	0.7673	0.7673
Loa Loa (eye worm)	RNA binding protein	0.0062	0.2865	0.3734
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0047	0.207	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0235	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0235	0.0307
Loa Loa (eye worm)	hypothetical protein	0.001	0.0235	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0235	0.0307
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0235	0.0307
Loa Loa (eye worm)	hypothetical protein	0.001	0.0235	0.0307
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.001	0.0235	0.0307
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0047	0.207	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0235	0.0235
Loa Loa (eye worm)	acetyltransferase	0.0158	0.7673	1
Onchocerca volvulus		0.001	0.0235	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0235	0.0235
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0235	0.0307
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0235	0.0235
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0047	0.207	0.207
Entamoeba histolytica	acetyltransferase, GNAT family	0.0043	0.1876	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0235	0.0307
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0235	0.0235
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.2865	0.2865
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0047	0.207	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0235	0.0235
Brugia malayi	nuclear receptor NHR-88	0.001	0.0235	0.0307
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0235	0.0235
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.2865	0.3734
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0235	0.0235
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0235	0.0235
Giardia lamblia	Histone acetyltransferase GCN5	0.0043	0.1876	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0047	0.207	0.5
Echinococcus granulosus	tar DNA binding protein	0.0062	0.2865	0.2865
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0235	0.5
Brugia malayi	TAR-binding protein	0.0062	0.2865	0.3734
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0235	0.0235
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0235	0.0235
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0235	0.0307
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0235	0.0235
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0235	0.0235
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.2865	0.3734
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2865	0.2865
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0235	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2865	0.2865
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0235	0.0235
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0235	0.0235
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0235	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0235	0.0307
Echinococcus multilocularis	geminin	0.0205	1	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0158	0.7673	0.7673
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0235	0.0235
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0235	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0235	0.0307
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0235	0.0235

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.1735 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)	10.4179 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)	13.1154 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)	31.6228 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)	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: CHEMBL1903839

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 1551598