TDR Targets

Basic information

Technical information

TDR Targets ID: 1537302
Name: ethyl 5-[2-(2-diethylamino-2-oxoacetyl)pyrrol -1-yl]-1-phenylpyrazole-4-carboxylate
MW: 408.45 | Formula: C22H24N4O4
H donors: 0 H acceptors: 4 LogP: 3.25 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1cnn(c1n1cccc1C(=O)C(=O)N(CC)CC)c1ccccc1
InChi: 1S/C22H24N4O4/c1-4-24(5-2)21(28)19(27)18-13-10-14-25(18)20-17(22(29)30-6-3)15-23-26(20)16-11-8-7-9-12-16/h7-15H,4-6H2,1-3H3
InChiKey: VDCYMNQOQGTHEO-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

ethyl 5-[2-(2-diethylamino-2-oxo-acetyl)pyrrol-1-yl]-1-phenyl-pyrazole-4-carboxylate
5-[2-(2-diethylamino-1,2-dioxoethyl)-1-pyrrolyl]-1-phenyl-4-pyrazolecarboxylic acid ethyl ester
5-[2-(2-diethylamino-2-keto-acetyl)pyrrol-1-yl]-1-phenyl-pyrazole-4-carboxylic acid ethyl ester
ethyl 5-[2-(2-diethylamino-2-oxo-ethanoyl)pyrrol-1-yl]-1-phenyl-pyrazole-4-carboxylate
ethyl 5-{2-[2-(diethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
ZINC04050332
11P-350S
MLS000720965
SMR000335510

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	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
Echinococcus multilocularis	tumor protein p63	0.066	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0303	0.4426	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1376	0.2837
Schistosoma mansoni	hypothetical protein	0.0303	0.4426	1
Toxoplasma gondii	ran binding protein	0.0108	0.1376	0.2837
Onchocerca volvulus		0.0108	0.1376	0.0542
Trypanosoma cruzi	hypothetical protein, conserved	0.0108	0.1376	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0303	0.4426	0.3536
Schistosoma mansoni	TRABID protein (C64 family)	0.0108	0.1376	0.0542
Chlamydia trachomatis	DNA topoisomerase I	0.0303	0.4426	0.5
Schistosoma mansoni	brg-1 associated factor	0.0303	0.4426	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0303	0.4426	0.3536
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0303	0.4426	1
Schistosoma mansoni	zinc finger protein	0.0108	0.1376	0.0542
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0108	0.1376	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0108	0.1376	0.0542
Trypanosoma cruzi	hypothetical protein, conserved	0.0108	0.1376	1
Leishmania major	hypothetical protein, conserved	0.0108	0.1376	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0108	0.1376	0.311
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1376	0.2837
Leishmania major	hypothetical protein, conserved	0.0108	0.1376	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0108	0.1376	1
Schistosoma mansoni	hypothetical protein	0.0108	0.1376	0.0542
Schistosoma mansoni	hypothetical protein	0.0303	0.4426	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2891	0.5239
Trypanosoma cruzi	WLM domain containing protein, putative	0.0108	0.1376	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0108	0.1376	0.311
Trypanosoma cruzi	hypothetical protein, conserved	0.0108	0.1376	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0108	0.1376	0.311
Trypanosoma cruzi	WLM domain containing protein, putative	0.0108	0.1376	1
Onchocerca volvulus		0.0108	0.1376	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1376	0.2837
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0108	0.1376	0.2837
Chlamydia trachomatis	SWIB complex protein	0.0303	0.4426	0.5
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0303	0.4426	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0303	0.4426	0.3536
Loa Loa (eye worm)	brahma associated protein	0.0303	0.4426	1
Onchocerca volvulus		0.0303	0.4426	1
Schistosoma mansoni	RNA binding protein	0.0108	0.1376	0.0542
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0303	0.4426	0.3536
Leishmania major	hypothetical protein, conserved	0.0108	0.1376	1
Trypanosoma brucei	hypothetical protein, conserved	0.0108	0.1376	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1202	0.2426
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0303	0.4426	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1376	0.2837
Brugia malayi	brahma associated protein 60 kDa	0.0303	0.4426	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0108	0.1376	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0303	0.4426	0.3536
Onchocerca volvulus		0.0108	0.1376	0.0542
Schistosoma mansoni	fusion	0.0108	0.1376	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1376	0.2837
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0108	0.1376	1
Plasmodium vivax	hypothetical protein, conserved	0.0303	0.4426	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2891	0.5239
Leishmania major	hypothetical protein, conserved	0.0108	0.1376	1
Brugia malayi	brahma associated protein 60 kDa	0.0303	0.4426	1
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0108	0.1376	0.2837
Brugia malayi	SWIB/MDM2 domain containing protein	0.0303	0.4426	1
Schistosoma mansoni	hypothetical protein	0.0303	0.4426	1
Brugia malayi	YY1-associated factor 2	0.0108	0.1376	0.311
Brugia malayi	hypothetical protein	0.003	0.0169	0.0381
Leishmania major	hypothetical protein, conserved	0.0108	0.1376	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0108	0.1376	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0108	0.1376	0.311
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0303	0.4426	0.3536
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0303	0.4426	1
Echinococcus granulosus	geminin	0.0205	0.2891	0.1756
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0108	0.1376	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0108	0.1376	1
Trypanosoma brucei	hypothetical protein, conserved	0.0108	0.1376	1
Echinococcus multilocularis	geminin	0.0205	0.2891	0.1756
Onchocerca volvulus		0.0108	0.1376	0.0542
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0303	0.4426	1
Trichomonas vaginalis	conserved hypothetical protein	0.0303	0.4426	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.9362 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)	11.5821 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	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: CHEMBL1903195

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 1537302