TDR Targets

Basic information

Technical information

TDR Targets ID: 834465
Name: ethyl 2-methyl-5-(4-methylphenyl)-1-(3-oxo-3- propylaminopropyl)pyrrole-3-carboxylate
MW: 356.459 | Formula: C21H28N2O3
H donors: 1 H acceptors: 2 LogP: 3.38 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCNC(=O)CCn1c(C)c(cc1c1ccc(cc1)C)C(=O)OCC
InChi: 1S/C21H28N2O3/c1-5-12-22-20(24)11-13-23-16(4)18(21(25)26-6-2)14-19(23)17-9-7-15(3)8-10-17/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,24)
InChiKey: LFBPXOSVMBDHLL-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 2-methyl-5-(4-methylphenyl)-1-(3-oxo-3-propylamino-propyl)pyrrole-3-carboxylate
2-methyl-5-(4-methylphenyl)-1-(3-oxo-3-propylaminopropyl)-3-pyrrolecarboxylic acid ethyl ester
1-(3-keto-3-propylamino-propyl)-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylic acid ethyl ester
SMR000130888
MLS000520477

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	malate dehydrogenase, putative	0.0244	0.0153	0.5
Trypanosoma brucei	malate dehydrogenase-related	0.0244	0.0153	0.5
Wolbachia endosymbiont of Brugia malayi	malate dehydrogenase	0.0628	0.3888	0.5
Toxoplasma gondii	lactate dehydrogenase LDH1	0.0628	0.3888	0.5
Plasmodium vivax	malate dehydrogenase, putative	0.0628	0.3888	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0628	0.3888	1
Plasmodium vivax	lactate dehydrogenase	0.0628	0.3888	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Toxoplasma gondii	lactate dehydrogenase LDH2	0.0628	0.3888	0.5
Trypanosoma brucei	glycosomal malate dehydrogenase	0.0244	0.0153	0.5
Plasmodium falciparum	L-lactate dehydrogenase	0.0628	0.3888	1
Mycobacterium tuberculosis	Probable malate dehydrogenase Mdh	0.0244	0.0153	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Echinococcus granulosus	lactate dehydrogenase protein	0.0628	0.3888	1
Echinococcus granulosus	L lactate dehydrogenase B chain	0.0628	0.3888	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Schistosoma mansoni	malate dehydrogenase	0.0244	0.0153	0.0153
Schistosoma mansoni	malate dehydrogenase	0.0244	0.0153	0.0153
Echinococcus multilocularis	lactate dehydrogenase protein	0.0628	0.3888	1
Entamoeba histolytica	malate dehydrogenase, putative	0.0628	0.3888	1
Plasmodium falciparum	malate dehydrogenase	0.0628	0.3888	1
Toxoplasma gondii	malate dehydrogenase MDH	0.0628	0.3888	0.5
Schistosoma mansoni	L-lactate dehydrogenase	0.0244	0.0153	0.0153
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0244	0.0153	0.5
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0244	0.0153	0.5
Echinococcus granulosus	lactate dehydrogenase a	0.0628	0.3888	1
Echinococcus granulosus	L lactate dehydrogenase	0.0384	0.1513	0.3641
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Trypanosoma brucei	cytosolic malate dehydrogenase	0.0244	0.0153	0.5
Echinococcus granulosus	lactate dehydrogenase a	0.0628	0.3888	1
Mycobacterium leprae	PROBABLE MALATE DEHYDROGENASE MDH	0.0244	0.0153	0.5
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0244	0.0153	0.5
Trypanosoma cruzi	mitochondrial malate dehydrogenase, putative	0.0244	0.0153	0.5
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0244	0.0153	0.5
Leishmania major	malate dehydrogenase, putative	0.0628	0.3888	1
Brugia malayi	lactate dehydrogenase.	0.0628	0.3888	1
Echinococcus multilocularis	L lactate dehydrogenase	0.0384	0.1513	0.3641
Trypanosoma cruzi	malate dehydrogenase, putative	0.0244	0.0153	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Giardia lamblia	Malate dehydrogenase	0.0244	0.0153	0.5
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0244	0.0153	0.5
Schistosoma mansoni	malate dehydrogenase	0.0244	0.0153	0.0153
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0244	0.0153	0.5
Echinococcus multilocularis	lactate dehydrogenase a	0.0628	0.3888	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Echinococcus multilocularis	lactate dehydrogenase a	0.0628	0.3888	1
Schistosoma mansoni	malate dehydrogenase	0.0628	0.3888	0.3888
Loa Loa (eye worm)	hypothetical protein	0.0628	0.3888	1
Mycobacterium ulcerans	malate dehydrogenase	0.0244	0.0153	0.5
Echinococcus multilocularis	L lactate dehydrogenase B chain	0.0628	0.3888	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5
Chlamydia trachomatis	malate dehydrogenase	0.0244	0.0153	0.5
Trypanosoma brucei	mitochondrial malate dehydrogenase	0.0244	0.0153	0.5
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0244	0.0153	0.5
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0244	0.0153	0.5
Schistosoma mansoni	L-lactate dehydrogenase	0.0628	0.3888	0.3888
Trichomonas vaginalis	malate dehydrogenase, putative	0.0244	0.0153	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1545606
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 834465