TDR Targets

Basic information

Technical information

TDR Targets ID: 550988
Name: [3-(3-hydroxypropyl)-1-piperidyl]-[5-(5-isoqu inolyloxymethyl)isoxazol-3-yl]methanone
MW: 395.452 | Formula: C22H25N3O4
H donors: 1 H acceptors: 4 LogP: 2.62 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCCCC1CCCN(C1)C(=O)c1noc(c1)COc1cccc2c1ccnc2
InChi: 1S/C22H25N3O4/c26-11-3-5-16-4-2-10-25(14-16)22(27)20-12-18(29-24-20)15-28-21-7-1-6-17-13-23-9-8-19(17)21/h1,6-9,12-13,16,26H,2-5,10-11,14-15H2
InChiKey: OHPDOBMIRHTURQ-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

[3-(3-hydroxypropyl)-1-piperidinyl]-[5-(5-isoquinolyloxymethyl)-3-isoxazolyl]methanone
[3-(3-hydroxypropyl)piperidin-1-yl]-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazol-3-yl]methanone
[3-(3-hydroxypropyl)piperidino]-[5-(5-isoquinolyloxymethyl)isoxazol-3-yl]methanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references
Mus musculus	GLI-Kruppel family member GLI1	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	nuclear receptor subfamily 2, group F, member 1	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Mus musculus	wingless-type MMTV integration site family, member 3A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131829	All targets in OG5_131829
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	Get druggable targets OG5_131829	All targets in OG5_131829
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	Get druggable targets OG5_131829	All targets in OG5_131829
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Zinc finger, C2H2 type family protein	Get druggable targets OG5_130785	All targets in OG5_130785
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Steroid receptor seven-up type 2	Get druggable targets OG5_131829	All targets in OG5_131829
Echinococcus multilocularis	zinc finger transcription factor gli2	Get druggable targets OG5_130785	All targets in OG5_130785
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	nuclear hormone receptor	Get druggable targets OG5_131829	All targets in OG5_131829
Echinococcus granulosus	zinc finger transcription factor gli2	Get druggable targets OG5_130785	All targets in OG5_130785
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	zinc finger protein	Get druggable targets OG5_130785	All targets in OG5_130785
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
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 %
Brugia malayi	Wnt-2 protein precursor	wingless-type MMTV integration site family, member 3A	352 aa	355 aa	39.7 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Brugia malayi	ecdysteroid receptor	nuclear receptor subfamily 2, group F, member 1	423 aa	354 aa	26.3 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.276	0.5345
Onchocerca volvulus	Protein ultraspiracle homolog	0.0024	0	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0545	0.0545
Echinococcus granulosus	geminin	0.0205	0.5163	0.5163
Onchocerca volvulus		0.0024	0	0.5
Brugia malayi	CHE-14 protein	0.0051	0.0762	0.0762
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1091	0.1091
Echinococcus multilocularis	protein patched	0.0051	0.0762	0.0762
Echinococcus granulosus	zinc finger transcription factor gli2	0.0373	1	1
Echinococcus granulosus	expressed conserved protein	0.0112	0.25	0.25
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0133	0.3109	0.3109
Loa Loa (eye worm)	zinc finger protein	0.0373	1	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.4169	0.4169
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.2707	0.2707
Schistosoma mansoni	hypothetical protein	0.0049	0.071	0.1375
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	0.7314	0.7314
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0762	0.0762
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0545	0.0545
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0969	0.0969
Schistosoma mansoni	hypothetical protein	0.0205	0.5163	1
Schistosoma mansoni	hypothetical protein	0.0049	0.071	0.1375
Loa Loa (eye worm)	hypothetical protein	0.0121	0.2779	0.2779
Brugia malayi	follicle stimulating hormone receptor	0.028	0.7314	0.7314
Echinococcus multilocularis	expressed conserved protein	0.0112	0.25	0.25
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0545	0.1056
Loa Loa (eye worm)	nuclear hormone receptor	0.012	0.274	0.274
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.2707	0.2707
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.2707	1
Onchocerca volvulus	Bile acid receptor homolog	0.0024	0	0.5
Schistosoma mansoni	patched 1	0.0051	0.0762	0.1477
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.2707	0.2707
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0133	0.3109	0.3109
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0762	0.0762
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.4169	0.4169
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0373	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.5163	1
Schistosoma mansoni	hypothetical protein	0.0049	0.071	0.1375
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0762	0.5
Loa Loa (eye worm)	hypothetical protein	0.0119	0.2707	0.2707
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0762	0.0762
Schistosoma mansoni	hypothetical protein	0.0049	0.071	0.1375
Brugia malayi	Steroid receptor seven-up type 2	0.0133	0.3109	0.3109
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0762	0.0762
Brugia malayi	hypothetical protein	0.0043	0.0545	0.0545
Schistosoma mansoni	hypothetical protein	0.0043	0.0545	0.1056
Echinococcus multilocularis	geminin	0.0205	0.5163	0.5163
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0762	0.0762

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0.338 uM	PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	1.53 uM	PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	2.579 uM	PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2). (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	85.388 uM	PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.5174 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)	= 1.2589 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.3109 uM	PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 2.8184 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.6626 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)	5.0119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 11.2202 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)	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)	13.4591 uM	PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	56.2341 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)	112.2018 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

Search by CAS
ChEMBL: CHEMBL1387401
PubChem: 24792035

Bibliographic References

No literature references available for this target.

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Detailed information for compound 550988