TDR Targets

Basic information

Technical information

TDR Targets ID: 1319094
Name: N,N-dimethyl-4-[4-[(5-methylpyrazin-2-yl)meth ylamino]pyrimidin-2-yl]benzamide
MW: 348.402 | Formula: C19H20N6O
H donors: 1 H acceptors: 5 LogP: 1.43 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cnc(cn1)CNc1ccnc(n1)c1ccc(cc1)C(=O)N(C)C
InChi: 1S/C19H20N6O/c1-13-10-22-16(11-21-13)12-23-17-8-9-20-18(24-17)14-4-6-15(7-5-14)19(26)25(2)3/h4-11H,12H2,1-3H3,(H,20,23,24)
InChiKey: UHCPVTGWLAFLNY-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,N-dimethyl-4-[4-[(5-methyl-2-pyrazinyl)methylamino]-2-pyrimidinyl]benzamide
NCGC00010686
PCOP-228338

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	hydroxyprostaglandin dehydrogenase 15-(NAD)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxyprostaglandin dehydrogenase 15-(NAD)	266 aa	216 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	matrixin family protein	0.0205	0.5743	0.9054
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0193	0.0426
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0092	0.2083	0.2083
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0112	0.2741	0.4321
Brugia malayi	Hemopexin family protein	0.0131	0.3341	0.5267
Loa Loa (eye worm)	matrixin family protein	0.0223	0.6343	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0144	0.3766	0.3766
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0092	0.2083	0.2083
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2087	0.3289
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0991	0.219
Brugia malayi	Matrixin family protein	0.0092	0.2087	0.3289
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0144	0.3766	0.3766
Brugia malayi	Matrixin family protein	0.0092	0.2087	0.3289
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2087	0.3289
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0205	0.5743	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0144	0.3766	0.3766
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0112	0.2741	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0654	0.1031
Mycobacterium leprae	PROBABLE HYDROLASE	0.0112	0.2741	0.5
Schistosoma mansoni	hypothetical protein	0.0164	0.4406	0.9735
Echinococcus granulosus	muscleblind protein	0.0144	0.3776	0.3776
Schistosoma mansoni	hypothetical protein	0.0131	0.3341	0.7383
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0167	0.4526	1
Brugia malayi	Matrixin family protein	0.0092	0.2087	0.3289
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0193	0.0193
Plasmodium vivax	hypothetical protein, conserved	0.0028	0	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0193	0.0426
Schistosoma mansoni	jumonji domain containing protein	0.0073	0.1467	0.3241
Brugia malayi	jmjC domain containing protein	0.0034	0.0193	0.0304
Brugia malayi	Matrixin family protein	0.0223	0.6343	1
Brugia malayi	Muscleblind-like protein	0.0144	0.3776	0.5952
Echinococcus multilocularis	muscleblind protein 1	0.0144	0.3776	0.3776
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0144	0.3766	0.3766
Echinococcus multilocularis	geminin	0.0164	0.4406	0.4406
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2087	0.3289
Brugia malayi	Matrixin family protein	0.0092	0.2087	0.3289
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0144	0.3766	0.8322
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0991	0.0991
Echinococcus granulosus	geminin	0.0164	0.4406	0.4406
Brugia malayi	jmjC domain containing protein	0.0092	0.2083	0.3284
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0144	0.3766	0.8322
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2741	0.4321
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0144	0.3766	0.5937
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0359	0.0359
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0144	0.3766	0.8322
Loa Loa (eye worm)	hypothetical protein	0.0144	0.3776	0.5952
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0359	0.0359
Schistosoma mansoni	hypothetical protein	0.0164	0.4406	0.9735
Onchocerca volvulus	Matrilysin homolog	0.0092	0.2087	0.3633
Giardia lamblia	PHD finger protein 15	0.0028	0	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0991	0.0991
Loa Loa (eye worm)	matrix metalloproteinase	0.0092	0.2087	0.3289
Echinococcus multilocularis	muscleblind protein	0.0144	0.3776	0.3776
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0336	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0193	0.0304
Onchocerca volvulus	Matrilysin homolog	0.0205	0.5743	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0991	0.219
Plasmodium falciparum	phd finger protein, putative	0.0028	0	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0975	0.1537
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0991	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	0.3776	0.5952
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0092	0.2087	0.461
Onchocerca volvulus		0.0131	0.3341	0.5818
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0144	0.3766	0.5937
Mycobacterium ulcerans	hydrolase	0.0112	0.2741	1
Onchocerca volvulus		0.0092	0.2087	0.3633
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0193	0.0193
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0991	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 31.6227766 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (ADMET)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference
Potency (ADMET)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory)	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: CHEMBL1434655

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 1319094