TDR Targets

Basic information

Technical information

TDR Targets ID: 802624
Name: 3-(3,4-dimethoxyphenyl)-N-(3-ethylphenyl)-1-m ethylthieno[4,5-d]pyrazole-5-carboxamide
MW: 421.512 | Formula: C23H23N3O3S
H donors: 1 H acceptors: 2 LogP: 5.15 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)c1nn(c2c1cc(s2)C(=O)Nc1cccc(c1)CC)C
InChi: 1S/C23H23N3O3S/c1-5-14-7-6-8-16(11-14)24-22(27)20-13-17-21(25-26(2)23(17)30-20)15-9-10-18(28-3)19(12-15)29-4/h6-13H,5H2,1-4H3,(H,24,27)
InChiKey: CVESRCLWIIILOM-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-(3,4-dimethoxyphenyl)-N-(3-ethylphenyl)-1-methyl-thieno[4,5-d]pyrazole-5-carboxamide
3-(3,4-dimethoxyphenyl)-N-(3-ethylphenyl)-1-methyl-5-thieno[4,5-d]pyrazolecarboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Entamoeba histolytica	acyl-CoA synthetase, putative	0.00324834	0.0208034	0.5
Onchocerca volvulus		0.00324834	0.0208034	1
Toxoplasma gondii	propionate-CoA ligase	0.00324834	0.0208034	0.5
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.105585	0.971731	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.00324834	0.0208034	0.00201359
Loa Loa (eye worm)	hypothetical protein	0.00324834	0.0208034	0.0208034
Trichomonas vaginalis	antibiotic synthetase, putative	0.00324834	0.0208034	0.5
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.00324834	0.0208034	0.5
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.00324834	0.0208034	0.00201359
Onchocerca volvulus		0.00324834	0.0208034	1
Schistosoma mansoni	acetyl-CoA synthetase	0.00324834	0.0208034	0.0214086
Brugia malayi	AMP-binding enzyme family protein	0.00324834	0.0208034	0.0208034
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.00324834	0.0208034	0.00201359
Brugia malayi	AMP-binding enzyme family protein	0.00324834	0.0208034	0.0208034
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.00324834	0.0208034	0.0214086
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.00324834	0.0208034	0.00201359
Loa Loa (eye worm)	hypothetical protein	0.00324834	0.0208034	0.0208034
Brugia malayi	AMP-binding enzyme family protein	0.00324834	0.0208034	0.0208034
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.00324834	0.0208034	0.00201359
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.105379	0.969816	1
Onchocerca volvulus		0.00324834	0.0208034	1
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.00324834	0.0208034	0.5
Brugia malayi	AMP-binding enzyme family protein	0.00324834	0.0208034	0.0208034
Schistosoma mansoni	FFA transport protein	0.105585	0.971731	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.00324834	0.0208034	0.00201359
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.00324834	0.0208034	0.00201359
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.105379	0.969816	1
Onchocerca volvulus		0.00324834	0.0208034	1
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.00324834	0.0208034	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.00324834	0.0208034	0.5
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.00324834	0.0208034	0.00201359
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.00324834	0.0208034	0.5
Brugia malayi	AMP-binding enzyme family protein	0.00324834	0.0208034	0.0208034
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.00324834	0.0208034	0.0208034
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.00324834	0.0208034	0.00201359
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.108628	1	1
Loa Loa (eye worm)	hypothetical protein	0.00324834	0.0208034	0.0208034
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.00324834	0.0208034	0.0214086
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.00324834	0.0208034	0.5
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.00324834	0.0208034	0.5
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.108628	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.00324834	0.0208034	0.00201359
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.00324834	0.0208034	0.00201359
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.00324834	0.0208034	0.00201359
Loa Loa (eye worm)	oxidoreductase	0.00324834	0.0208034	0.0208034
Loa Loa (eye worm)	hypothetical protein	0.00324834	0.0208034	0.0208034
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.00324834	0.0208034	0.0208034
Brugia malayi	AMP-binding enzyme family protein	0.108628	1	1
Brugia malayi	AMP-binding enzyme family protein	0.00324834	0.0208034	0.0208034
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.105585	0.971731	1
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.105585	0.971731	1
Echinococcus granulosus	long chain fatty acid transport protein 4	0.105585	0.971731	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.00324834	0.0208034	0.5
Leishmania major	fatty acid transporter protein-like protein	0.105379	0.969816	1
Loa Loa (eye worm)	hypothetical protein	0.00324834	0.0208034	0.0208034
Plasmodium vivax	acetyl-CoA synthetase, putative	0.00324834	0.0208034	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.00324834	0.0208034	0.5
Onchocerca volvulus		0.00324834	0.0208034	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.00324834	0.0208034	0.00201359
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.00324834	0.0208034	0.0208034

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 15 uM	Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	= 15 uM	Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	> 15 uM	ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	> 15 uM	ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
Percent growth inhibition (functional)	= 35.6 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye	Saint Jude.	20485428
Percent growth inhibition (functional)	= 37.4 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye	Saint Jude.	20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	20485428

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: CHEMBL590940
Search by Saint Jude

Bibliographic References

No literature references available for this target.

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Detailed information for compound 802624