TDR Targets

Basic information

Technical information

TDR Targets ID: 1284841
Name: N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyr azol-4-yl]methyl]-1-pyrimidin-4-ylethanamine
MW: 403.452 | Formula: C23H22FN5O
H donors: 1 H acceptors: 3 LogP: 3.21 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNC(c1ccncn1)C
InChi: 1S/C23H22FN5O/c1-16(22-10-11-25-15-27-22)26-13-18-14-29(20-6-8-21(30-2)9-7-20)28-23(18)17-4-3-5-19(24)12-17/h3-12,14-16,26H,13H2,1-2H3
InChiKey: FLMCKRJBBZVXMN-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

N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-pyrimidin-4-yl-ethanamine
N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-pyrazolyl]methyl]-1-(4-pyrimidinyl)ethanamine
[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)amine
MLS000735360
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-pyrimidin-4-ylethanamine
SMR000317927

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	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
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
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352

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	0.0205	0.963	0.9629
Echinococcus multilocularis	tissue type plasminogen activator	0.0211	0.9982	1
Brugia malayi	Trypsin-like protease protein 5	0.0056	0.1344	0.1344
Loa Loa (eye worm)	DOMON domain-containing protein	0.0206	0.9726	0.9726
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Onchocerca volvulus		0.0206	0.9726	0.9726
Loa Loa (eye worm)	hypothetical protein	0.0206	0.9726	0.9726
Onchocerca volvulus		0.0056	0.1344	0.1344
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0056	0.1344	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1344	0.1344
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0056	0.1344	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0481	0.0481
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1578	0.1578
Echinococcus granulosus	muscleblind protein	0.018	0.8279	0.8029
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1344	0.1344
Echinococcus granulosus	tissue type plasminogen activator	0.0211	0.9982	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1344	0.1344
Loa Loa (eye worm)	TK/ROR protein kinase	0.0211	0.9982	0.9982
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1578	0.1578
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Onchocerca volvulus		0.0206	0.9726	0.9726
Loa Loa (eye worm)	hypothetical protein	0.0211	1	1
Toxoplasma gondii	kringle domain-containing protein	0.0211	0.9982	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0516	0.0516
Onchocerca volvulus		0.0056	0.1344	0.1344
Brugia malayi	Trypsin family protein	0.0056	0.1344	0.1344
Brugia malayi	Kringle domain containing protein	0.0211	0.9982	0.9982
Trypanosoma cruzi	hypothetical protein, conserved	0.0211	0.9982	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.1825	0.1383
Onchocerca volvulus		0.0056	0.1344	0.1344
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1344	0.1344
Leishmania major	hypothetical protein, conserved	0.0211	0.9982	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1344	0.1344
Brugia malayi	Trypsin family protein	0.0056	0.1344	0.1344
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1344	0.1344
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Brugia malayi	Trypsin family protein	0.0056	0.1344	0.1344
Brugia malayi	Protein kinase domain containing protein	0.0211	0.9982	0.9982
Schistosoma mansoni	hypothetical protein	0.0056	0.1344	0.0874
Echinococcus multilocularis	geminin	0.0205	0.963	0.9593
Loa Loa (eye worm)	trypsin family protein	0.0056	0.1344	0.1344
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0516	0.0516
Plasmodium falciparum	cysteine repeat modular protein 1	0.0211	0.9982	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0084	0.2883	0.2501
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Brugia malayi	hypothetical protein	0.0056	0.1344	0.1344
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0056	0.1344	0.1344
Onchocerca volvulus		0.0211	0.9982	0.9982
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1344	0.1344
Loa Loa (eye worm)	hypothetical protein	0.018	0.8279	0.8279
Onchocerca volvulus		0.0056	0.1344	0.1344
Schistosoma mansoni	hypothetical protein	0.0211	0.9982	1
Brugia malayi	SEA domain containing protein	0.0206	0.9726	0.9726
Brugia malayi	Trypsin family protein	0.0056	0.1344	0.1344
Echinococcus multilocularis	muscleblind protein	0.018	0.8279	0.8029
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Echinococcus multilocularis	muscleblind protein 1	0.018	0.8279	0.8029
Loa Loa (eye worm)	hypothetical protein	0.006	0.1578	0.1578
Onchocerca volvulus		0.0206	0.9726	0.9726
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0056	0.1344	0.0874
Onchocerca volvulus		0.0056	0.1344	0.1344
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0211	0.9982	0.9982
Schistosoma mansoni	hypothetical protein	0.0206	0.9726	0.9729
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Loa Loa (eye worm)	hypothetical protein	0.018	0.8279	0.8279
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0211	0.9982	0.5
Brugia malayi	Muscleblind-like protein	0.018	0.8279	0.8279
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Onchocerca volvulus		0.0206	0.9726	0.9726
Onchocerca volvulus		0.0211	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0056	0.1344	0.0874
Schistosoma mansoni	hypothetical protein	0.0056	0.1344	0.0874
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1578	0.1578
Schistosoma mansoni	cercarial elastase (S01 family)	0.0056	0.1344	0.0874
Onchocerca volvulus		0.0056	0.1344	0.1344
Echinococcus granulosus	geminin	0.0205	0.963	0.9593
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0056	0.1344	0.0874
Schistosoma mansoni	hypothetical protein	0.0205	0.963	0.9629
Mycobacterium ulcerans	hypothetical protein	0.0056	0.1344	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0056	0.1344	0.0874

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.1475 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 (binding)	14.1254 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	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)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1385467

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 1284841