TDR Targets

Basic information

Technical information

TDR Targets ID: 1303949
Name: methyl 5-amino-1-[4-[(3,4,5-trimethoxyphenyl) carbamoyl]phenyl]pyrazole-4-carboxylate
MW: 426.423 | Formula: C21H22N4O6
H donors: 2 H acceptors: 3 LogP: 2.7 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1cnn(c1N)c1ccc(cc1)C(=O)Nc1cc(OC)c(c(c1)OC)OC
InChi: 1S/C21H22N4O6/c1-28-16-9-13(10-17(29-2)18(16)30-3)24-20(26)12-5-7-14(8-6-12)25-19(22)15(11-23-25)21(27)31-4/h5-11H,22H2,1-4H3,(H,24,26)
InChiKey: PZCBYICKXSSEKC-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

5-amino-1-[4-[oxo-[(3,4,5-trimethoxyphenyl)amino]methyl]phenyl]-4-pyrazolecarboxylic acid methyl ester
5-amino-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylic acid methyl ester
G892-1056
NCGC00137706-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0039	0.015	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0607	0.0563
Echinococcus multilocularis	GPCR, family 2	0.005	0.0224	0.0335
Loa Loa (eye worm)	MH1 domain-containing protein	0.0052	0.0235	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0937	0.0895
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0035	0.0124	0.0078
Schistosoma mansoni	tar DNA-binding protein	0.0405	0.255	0.2516
Onchocerca volvulus		0.0177	0.1056	0.8231
Loa Loa (eye worm)	nuclear factor I	0.0029	0.0082	0.0036
Entamoeba histolytica	hypothetical protein	0.0039	0.015	0.5
Schistosoma mansoni	hypothetical protein	0.005	0.0224	0.0178
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0035	0.0124	0.0147
Loa Loa (eye worm)	glutaminase 2	0.1542	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0052	0.0235	0.0189
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0035	0.0124	0.5
Echinococcus granulosus	smad	0.0052	0.0235	0.0355
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.005	0.0224	0.0335
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0235	0.0189
Echinococcus granulosus	Smad4	0.0052	0.0235	0.0355
Toxoplasma gondii	isocitrate dehydrogenase	0.0035	0.0124	1
Brugia malayi	RNA binding protein	0.0405	0.255	0.255
Brugia malayi	RNA recognition motif domain containing protein	0.0405	0.255	0.255
Brugia malayi	isocitrate dehydrogenase	0.0035	0.0124	0.0124
Brugia malayi	MH2 domain containing protein	0.0052	0.0235	0.0235
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0035	0.0124	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0224	0.0178
Brugia malayi	MH2 domain containing protein	0.0052	0.0235	0.0235
Schistosoma mansoni	hypothetical protein	0.005	0.0224	0.0178
Echinococcus granulosus	mothers against decapentaplegic 5	0.0052	0.0235	0.0355
Schistosoma mansoni	hypothetical protein	0.0109	0.0607	0.0563
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0035	0.0124	0.0147
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.005	0.0224	0.0335
Brugia malayi	MH2 domain containing protein	0.0763	0.4896	0.4896
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0159	0.0937	0.0937
Toxoplasma gondii	isocitrate dehydrogenase	0.0035	0.0124	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0052	0.0235	0.0355
Brugia malayi	TAR-binding protein	0.0405	0.255	0.255
Schistosoma mansoni	hypothetical protein	0.005	0.0224	0.0178
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.005	0.0224	0.0224
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0235	0.0189
Loa Loa (eye worm)	transcription factor SMAD2	0.0763	0.4896	0.4873
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.5355	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.015	0.0196
Brugia malayi	hypothetical protein	0.0039	0.015	0.015
Entamoeba histolytica	hypothetical protein	0.0039	0.015	0.5
Schistosoma mansoni	Smad4	0.0052	0.0235	0.0189
Loa Loa (eye worm)	glutaminase	0.1542	1	1
Loa Loa (eye worm)	RNA binding protein	0.0405	0.255	0.2516
Loa Loa (eye worm)	TAR-binding protein	0.0405	0.255	0.2516
Entamoeba histolytica	hypothetical protein	0.0039	0.015	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.005	0.0224	0.0335
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0159	0.0937	0.0895
Brugia malayi	Latrophilin receptor protein 2	0.005	0.0224	0.0224
Brugia malayi	MH2 domain containing protein	0.0023	0.0046	0.0046
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.015	0.0104
Brugia malayi	latrophilin 2 splice variant baaae	0.0109	0.0607	0.0607
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0035	0.0124	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0052	0.0235	0.0355
Echinococcus granulosus	tar DNA binding protein	0.0405	0.255	0.4717
Echinococcus multilocularis	isocitrate dehydrogenase	0.0035	0.0124	0.0147
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0052	0.0235	0.0189
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.5355	0.5333
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.005	0.0224	0.0335
Echinococcus granulosus	GPCR family 2	0.005	0.0224	0.0335
Mycobacterium ulcerans	glutaminase	0.1542	1	0.5
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.021	0.1273	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0035	0.0124	1
Brugia malayi	MH1 domain containing protein	0.0029	0.0082	0.0082
Brugia malayi	hypothetical protein	0.0177	0.1056	0.1056
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0035	0.0124	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.005	0.0224	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0082	0.0036
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0405	0.255	0.2516
Brugia malayi	MH1 domain containing protein	0.0029	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.021	0.1273	0.1233
Brugia malayi	MH1 domain containing protein	0.0052	0.0235	0.0235
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.015	0.0196
Entamoeba histolytica	hypothetical protein	0.0039	0.015	0.5
Brugia malayi	Isocitrate dehydrogenase	0.0035	0.0124	0.0124
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0052	0.0235	0.0355
Schistosoma mansoni	tar DNA-binding protein	0.0405	0.255	0.2516
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0159	0.0937	0.0937
Brugia malayi	N-terminal motif family protein	0.021	0.1273	0.1273
Loa Loa (eye worm)	hypothetical protein	0.0177	0.1056	0.1015
Schistosoma mansoni	tar DNA-binding protein	0.0405	0.255	0.2516
Echinococcus multilocularis	Smad4	0.0052	0.0235	0.0355
Schistosoma mansoni	tar DNA-binding protein	0.0405	0.255	0.2516
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0058	0.0012
Brugia malayi	mothers against decapentaplegic homolog 3	0.0023	0.0046	0.0046
Schistosoma mansoni	hypothetical protein	0.005	0.0224	0.0178
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0035	0.0124	1
Loa Loa (eye worm)	Smad1	0.0052	0.0235	0.0189
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0035	0.0124	0.0147
Brugia malayi	MH1 domain containing protein	0.0052	0.0235	0.0235
Loa Loa (eye worm)	MH2 domain-containing protein	0.0763	0.4896	0.4873
Schistosoma mansoni	tar DNA-binding protein	0.0405	0.255	0.2516
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0035	0.0124	1
Brugia malayi	hypothetical protein	0.0025	0.0058	0.0058
Echinococcus multilocularis	tar DNA binding protein	0.0405	0.255	0.4717
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0035	0.0124	0.0147
Schistosoma mansoni	smad	0.0052	0.0235	0.0189
Brugia malayi	Smad1	0.0052	0.0235	0.0235
Echinococcus multilocularis	smad	0.0052	0.0235	0.0355
Schistosoma mansoni	glutaminase	0.1542	1	1
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.5355	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0035	0.0124	0.0078
Trichomonas vaginalis	glutaminase, putative	0.1542	1	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0035	0.0124	1
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0235	0.0189
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0035	0.0124	0.0147

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	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: CHEMBL1416118

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 1303949