TDR Targets

Basic information

Technical information

TDR Targets ID: 1282378
Name: 3-(2-methoxyphenyl)-2,5-dimethyl-N-(2-pyrroli din-1-ylethyl)pyrazolo[5,1-b]pyrimidin-7-amin e
MW: 365.472 | Formula: C21H27N5O
H donors: 1 H acceptors: 2 LogP: 3.57 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1c1c(C)nn2c1nc(C)cc2NCCN1CCCC1
InChi: 1S/C21H27N5O/c1-15-14-19(22-10-13-25-11-6-7-12-25)26-21(23-15)20(16(2)24-26)17-8-4-5-9-18(17)27-3/h4-5,8-9,14,22H,6-7,10-13H2,1-3H3
InChiKey: DCTMFPLSTADYCP-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-(2-methoxyphenyl)-2,5-dimethyl-N-(2-1-pyrrolidinylethyl)-7-pyrazolo[5,1-b]pyrimidinamine
[3-(2-methoxyphenyl)-2,5-dimethyl-pyrazolo[5,1-b]pyrimidin-7-yl]-(2-pyrrolidin-1-ylethyl)amine
MLS000120257
SMR000097174

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0152	0.0152
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.098	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.098	0.098
Trichomonas vaginalis	esterase, putative	0.0043	0.098	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0152	0.0152
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.098	0.098
Brugia malayi	MH2 domain containing protein	0.0144	0.3643	0.3643
Echinococcus multilocularis	muscleblind protein 1	0.018	0.4601	0.4601
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0152	0.0152
Schistosoma mansoni	smad1 5 8 and	0.001	0.0089	0.0089
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0152	0.0152
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0152	0.0152
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0152	0.0152
Echinococcus multilocularis	muscleblind protein	0.018	0.4601	0.4601
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0152
Onchocerca volvulus		0.0043	0.098	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.4601	0.4601
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0152	0.0152
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0152	0.0152
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0152	0.0152
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0152	0.0152
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.098	0.5
Loa Loa (eye worm)	Smad1	0.001	0.0089	0.0089
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0043	0.098	0.098
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0089	0.0089
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.3643	0.3643
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.098	0.5
Toxoplasma gondii	ABC1 family protein	0.0043	0.098	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0.098	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.098	0.098
Echinococcus granulosus	smad	0.001	0.0089	0.0089
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.3643	0.3643
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0152	0.0152
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0152	0.0152
Schistosoma mansoni	serine/threonine protein kinase	0.0384	1	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0089	0.0089
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0152	0.0152
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0152	0.0152
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0152	0.0152
Leishmania major	hypothetical protein, conserved	0.0043	0.098	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0152	0.0152
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.098	0.098
Brugia malayi	beta-lactamase family protein	0.0043	0.098	0.098
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0152	0.0152
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.098	0.5
Brugia malayi	Muscleblind-like protein	0.018	0.4601	0.4601
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0152
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0152	0.0152
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0152	0.0152
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0152	0.0152
Echinococcus multilocularis	Smad4	0.001	0.0089	0.0089
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0152	0.0152
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0152	0.0152
Mycobacterium ulcerans	beta-lactamase	0.0043	0.098	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0152
Schistosoma mansoni	smad	0.001	0.0089	0.0089
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0089	0.0089
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0152	0.0152
Schistosoma mansoni	coup transcription factor	0.0012	0.0152	0.0152
Echinococcus granulosus	Smad4	0.001	0.0089	0.0089
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.098	0.5
Brugia malayi	beta-lactamase	0.0043	0.098	0.098
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0152
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.7178	1
Brugia malayi	MH2 domain containing protein	0.001	0.0089	0.0089
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0089	0.0089
Onchocerca volvulus		0.0043	0.098	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0152	0.0152
Mycobacterium leprae	Probable lipase LipE	0.0043	0.098	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0152	0.0152
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0152
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0152	0.0152
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.098	0.098
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.098	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.098	0.5
Brugia malayi	MH2 domain containing protein	0.001	0.0089	0.0089
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0152	0.0152
Echinococcus granulosus	muscleblind protein	0.018	0.4601	0.4601
Brugia malayi	Smad1	0.001	0.0089	0.0089
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0089	0.0089
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0384	1	1
Brugia malayi	ecdysteroid receptor	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.018	0.4601	0.4601
Echinococcus multilocularis	smad	0.001	0.0089	0.0089
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0152	0.0152
Brugia malayi	steroid hormone receptor	0.0012	0.0152	0.0152
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0152	0.0152
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0043	0.098	0.098
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0152	0.0152
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0043	0.098	0.098
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0152	0.0152
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.098	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0152	0.0152
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0089	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0152
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0152	0.0152
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0152	0.0152
Loa Loa (eye worm)	beta-lactamase	0.0043	0.098	0.098
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0152	0.0152
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0384	1	1
Brugia malayi	MH1 domain containing protein	0.001	0.0089	0.0089
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.098	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0152	0.0152
Schistosoma mansoni	smad1 5 8 and	0.001	0.0089	0.0089
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0043	0.098	0.098
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0152	0.0152
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.098	0.5
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0384	1	1
Brugia malayi	nuclear hormone receptor	0.0012	0.0152	0.0152
Brugia malayi	MH1 domain containing protein	0.001	0.0089	0.0089
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0152	0.0152
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.098	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0152	0.0152
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0152	0.0152
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0043	0.098	0.098
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0152	0.0152
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0152	0.0152
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.098	0.098
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.098	0.098
Schistosoma mansoni	Smad4	0.001	0.0089	0.0089
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.098	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0152	0.0152
Mycobacterium ulcerans	hypothetical protein	0.0043	0.098	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0089	0.0089
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0152	0.0152
Brugia malayi	beta-lactamase family protein	0.0043	0.098	0.098
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0152	0.0152
Onchocerca volvulus		0.0043	0.098	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0152	0.0152
Schistosoma mansoni	smad1 5 8 and	0.001	0.0089	0.0089
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0152	0.0152

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	0.8913 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 7.0795 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	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: CHEMBL1382601

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 1282378