TDR Targets

Basic information

Technical information

TDR Targets ID: 1385196
Name: [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phe nyl-5-thiophen-2-ylpyrazole-3-carboxylate
MW: 409.501 | Formula: C22H23N3O3S
H donors: 0 H acceptors: 3 LogP: 4.27 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCCN(C1)C(=O)COC(=O)c1cc(nn1c1ccccc1)c1cccs1
InChi: 1S/C22H23N3O3S/c1-16-7-5-11-24(14-16)21(26)15-28-22(27)19-13-18(20-10-6-12-29-20)23-25(19)17-8-3-2-4-9-17/h2-4,6,8-10,12-13,16H,5,7,11,14-15H2,1H3
InChiKey: VNTZJYLVLUNIJL-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-methyl-1-piperidyl)-2-oxo-ethyl] 2-phenyl-5-(2-thienyl)pyrazole-3-carboxylate
2-phenyl-5-(2-thienyl)-3-pyrazolecarboxylic acid [2-(3-methyl-1-piperidinyl)-2-oxoethyl] ester
2-phenyl-5-(2-thienyl)pyrazole-3-carboxylic acid [2-keto-2-(3-methyl-1-piperidyl)ethyl] ester
[2-(3-methylpiperidin-1-yl)-2-oxo-ethyl] 2-phenyl-5-thiophen-2-yl-pyrazole-3-carboxylate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	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
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
Brugia malayi	Bromodomain containing 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
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing 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
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
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	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
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
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0027	0.0326	0.0354
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.7186	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.3609	0.4785
Onchocerca volvulus		0.0027	0.0326	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0027	0.0326	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Onchocerca volvulus		0.0027	0.0326	0.5
Schistosoma mansoni	myosin xvIII	0.0027	0.0326	0.0416
Loa Loa (eye worm)	melatonin receptor type 1A	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.2028	0.2481
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Schistosoma mansoni	neuropeptide receptor	0.0027	0.0326	0.0416
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.5374	0.5218
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	G-protein coupled receptor	0.0027	0.0326	0.0354
Onchocerca volvulus		0.0027	0.0326	0.5
Schistosoma mansoni	histamine h1 receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	neuropeptide f receptor 76f	0.0027	0.0326	0.0416
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0027	0.0326	0.0354
Schistosoma mansoni	biogenic amine receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0351	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0027	0.0326	0.0354
Schistosoma mansoni	neuropeptide F-like receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0027	0.0326	0.0354
Schistosoma mansoni	hypothetical protein	0.0027	0.0326	0.0416
Brugia malayi	hypothetical protein	0.0038	0.2028	0.1759
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0027	0.0326	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0351	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	amine GPCR	0.0027	0.0326	0.0416
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0351	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	bromodomain containing protein	0.0076	0.7844	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.5374	0.5218
Brugia malayi	Bromodomain containing protein	0.0046	0.3249	0.3022
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.3609	0.46
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.3609	0.3917
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Onchocerca volvulus		0.0027	0.0326	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	opsin-like receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Onchocerca volvulus		0.0027	0.0326	0.5
Schistosoma mansoni	opsin-like receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2473	0.2684
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2473	0.2219
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0052	0.4049	0.4395
Onchocerca volvulus		0.0027	0.0326	0.5
Onchocerca volvulus		0.0027	0.0326	0.5
Onchocerca volvulus		0.0027	0.0326	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0027	0.0326	0.0354
Schistosoma mansoni	amine GPCR	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.3609	0.4785
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.2814	0.3627
Entamoeba histolytica	hypothetical protein	0.0038	0.2028	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0027	0.0326	0.0416
Entamoeba histolytica	hypothetical protein	0.0038	0.2028	0.5
Schistosoma mansoni	biogenic amine receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Onchocerca volvulus		0.0027	0.0326	0.5
Onchocerca volvulus		0.0027	0.0326	0.5
Onchocerca volvulus		0.0027	0.0326	0.5
Onchocerca volvulus		0.0027	0.0326	0.5
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0046	0.3262	0.3541
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	amine GPCR	0.0027	0.0326	0.0416
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0027	0.0326	0.0416
Entamoeba histolytica	hypothetical protein	0.0038	0.2028	0.5
Schistosoma mansoni	neuropeptide receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	growth hormone secretagogue receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.3609	0.3393
Schistosoma mansoni	neuropeptide receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0085	0.9213	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Schistosoma mansoni	neuropeptide F-like receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	neuropeptide receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	G-protein coupled receptor	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.5374	0.5833
Onchocerca volvulus		0.0027	0.0326	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.3609	0.4785
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.3609	0.46
Entamoeba histolytica	hypothetical protein	0.0038	0.2028	0.5
Onchocerca volvulus		0.0027	0.0326	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	hypothetical protein	0.0041	0.2473	0.3153
Schistosoma mansoni	adenoreceptor	0.0027	0.0326	0.0416
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.2814	0.3627
Schistosoma mansoni	hypothetical protein	0.0038	0.2028	0.2586
Schistosoma mansoni	opsin-like receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	amine GPCR	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	amine GPCR	0.0027	0.0326	0.0416
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	hypothetical protein	0.0027	0.0326	0.0416
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.2028	0.2586
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	TYRA-2 protein	0.0027	0.0326	0.0354
Onchocerca volvulus		0.0027	0.0326	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	biogenic amine receptor	0.0027	0.0326	0.0416
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.3609	0.46
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0027	0.0326	0.0416
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.2028	0.2481
Brugia malayi	PHD-finger family protein	0.003	0.0787	0.0476
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.3609	0.4785
Loa Loa (eye worm)	hypothetical protein	0.006	0.5374	0.5833
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.7186	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0027	0.0326	0.0416
Onchocerca volvulus		0.0027	0.0326	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0027	0.0326	0.0416
Onchocerca volvulus		0.0027	0.0326	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354
Loa Loa (eye worm)	neuropeptide F receptor	0.0027	0.0326	0.0354
Schistosoma mansoni	hypothetical protein	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3698	0.4014
Schistosoma mansoni	hypothetical protein	0.0027	0.0326	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0326	0.0354

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7079 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	3.6964 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)	8.9125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	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

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: CHEMBL1535274

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 1385196