TDR Targets

Basic information

Technical information

TDR Targets ID: 1326165
Name: 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimid ine-2,4-dione
MW: 299.368 | Formula: C17H21N3O2
H donors: 1 H acceptors: 2 LogP: 2.67 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=c1cc([nH]c(=O)n1c1ccccc1C)N1CCCCCC1
InChi: 1S/C17H21N3O2/c1-13-8-4-5-9-14(13)20-16(21)12-15(18-17(20)22)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,18,22)
InChiKey: HNVRXBNVCJPNEW-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

6-(1-azepanyl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione
6-(azepan-1-yl)-3-(2-methylphenyl)uracil
MLS000104062
SMR000018176

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	l(3)mbt-like 1 (Drosophila)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	endonuclease exonuclease phosphatase	Get druggable targets OG5_130415	All targets in OG5_130415
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	Lethal(3)malignant brain tumor-like 3 protein, putative	Get druggable targets OG5_130415	All targets in OG5_130415
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	endonuclease exonuclease phosphatase	Get druggable targets OG5_130415	All targets in OG5_130415
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	Lethal(3)malignant brain tumor-like 4 protein, putative	Get druggable targets OG5_130415	All targets in OG5_130415
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130415	All targets in OG5_130415

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	hypothetical protein, conserved	0.0036	0.017	0.0717
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0107	0.2372	1
Toxoplasma gondii	ABC1 family protein	0.0036	0.017	0.0717
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.02	0.0841
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.076	0.076
Mycobacterium tuberculosis	Conserved protein	0.0036	0.017	0.0269
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.017	0.0269
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.076	0.1238
Schistosoma mansoni	hypothetical protein	0.0097	0.2069	0.2069
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0307	0.8637	1
Loa Loa (eye worm)	TAR-binding protein	0.0141	0.3458	0.4004
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0834	0.0966
Echinococcus granulosus	leucine aminopeptidase protein	0.0107	0.2372	0.3863
Schistosoma mansoni	inositol monophosphatase	0.0037	0.02	0.02
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.017	0.0269
Brugia malayi	Latrophilin receptor protein 2	0.0097	0.2069	0.2396
Brugia malayi	beta-lactamase	0.0036	0.017	0.0197
Mycobacterium leprae	Probable lipase LipE	0.0036	0.017	0.0406
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.076	0.076
Echinococcus multilocularis	leucine aminopeptidase protein	0.0107	0.2372	0.3863
Brugia malayi	beta-lactamase family protein	0.0036	0.017	0.0197
Echinococcus multilocularis	polycomb protein SCMH1	0.0058	0.0834	0.1358
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0227	0.6141	1
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0107	0.2372	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.076	0.1238
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0058	0.0834	0.0834
Loa Loa (eye worm)	hypothetical protein	0.0036	0.017	0.0197
Onchocerca volvulus		0.0058	0.0834	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2069	0.2396
Loa Loa (eye worm)	hypothetical protein	0.021	0.5597	0.648
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.017	0.0269
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0066	0.1084	0.1255
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.02	0.0841
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.02	0.0325
Schistosoma mansoni	hypothetical protein	0.0097	0.2069	0.2069
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.02	1
Mycobacterium ulcerans	leucyl aminopeptidase	0.0107	0.2372	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.02	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.017	0.0197
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.3458	0.3458
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0033	0.0077	0.0122
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0066	0.1084	0.1084
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.017	0.0269
Schistosoma mansoni	inositol monophosphatase	0.0037	0.02	0.02
Echinococcus granulosus	histone acetyltransferase MYST2	0.0066	0.1084	0.1765
Schistosoma mansoni	sex comb on midleg homolog	0.0058	0.0834	0.0834
Brugia malayi	mbt repeat family protein	0.0058	0.0834	0.0966
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.3458	0.3458
Schistosoma mansoni	sex comb on midleg homolog	0.0058	0.0834	0.0834
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0066	0.1084	0.1765
Echinococcus granulosus	polycomb protein SCMH1	0.0058	0.0834	0.1358
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.076	0.088
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.02	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0036	0.017	0.0197
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.1006	0.4242
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.017	0.0277
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0107	0.2372	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.017	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0036	0.017	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0036	0.017	0.0197
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0097	0.2069	0.337
Loa Loa (eye worm)	mbt repeat family protein	0.0058	0.0834	0.0966
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0107	0.2372	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.017	0.0197
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0097	0.2069	0.2396
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.017	0.017
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.076	0.076
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0107	0.2372	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.6316	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.1006	0.1639
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0107	0.2372	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0307	0.8637	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1006	0.3797
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0107	0.2372	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.02	0.0841
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1084	0.1255
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0097	0.2069	0.337
Brugia malayi	RNA recognition motif domain containing protein	0.0141	0.3458	0.4004
Schistosoma mansoni	hypothetical protein	0.021	0.5597	0.5597
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0066	0.1084	0.1765
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.02	0.0325
Loa Loa (eye worm)	RNA binding protein	0.0141	0.3458	0.4004
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.017	0.0277
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0107	0.2372	0.3756
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.02	1
Brugia malayi	mbt repeat family protein	0.0058	0.0834	0.0966
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.1006	0.1593
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.1006	0.1006
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.02	0.0841
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.017	0.0717
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0097	0.2069	0.337
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.1006	0.1639
Mycobacterium tuberculosis	Conserved protein	0.0036	0.017	0.0269
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.017	0.0269
Brugia malayi	Inositol-1	0.0037	0.02	0.0231
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0097	0.2069	0.2396
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.076	0.1238
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0097	0.2069	0.337
Echinococcus multilocularis	GPCR, family 2	0.0097	0.2069	0.337
Echinococcus multilocularis	tar DNA binding protein	0.0141	0.3458	0.5631
Loa Loa (eye worm)	hypothetical protein	0.0036	0.017	0.0197
Schistosoma mansoni	hypothetical protein	0.0097	0.2069	0.2069
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.1006	0.1006
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.017	0.0717
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.3458	0.3458
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.3458	0.3458
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.017	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0307	0.8637	1
Brugia malayi	TAR-binding protein	0.0141	0.3458	0.4004
Chlamydia trachomatis	cytosol aminopeptidase	0.0107	0.2372	0.5
Echinococcus granulosus	tar DNA binding protein	0.0141	0.3458	0.5631
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1006	0.3797
Brugia malayi	latrophilin 2 splice variant baaae	0.021	0.5597	0.648
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0058	0.0834	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.076	0.1238
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.017	0.0269
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0058	0.0834	0.1358
Brugia malayi	beta-lactamase family protein	0.0036	0.017	0.0197
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.076	0.088
Brugia malayi	RNA binding protein	0.0141	0.3458	0.4004
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0107	0.2372	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.02	1
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.017	0.0406
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1006	0.3797
Echinococcus granulosus	SAM and MBT domain containing protein	0.0058	0.0834	0.1358
Echinococcus granulosus	GPCR family 2	0.0097	0.2069	0.337
Loa Loa (eye worm)	beta-lactamase	0.0036	0.017	0.0197
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.3458	0.3458
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.017	0.0717
Schistosoma mansoni	hypothetical protein	0.0097	0.2069	0.2069
Loa Loa (eye worm)	MBCTL1	0.0066	0.1084	0.1255
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0227	0.6141	1
Loa Loa (eye worm)	inositol-1	0.0037	0.02	0.0231
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.017	0.017
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0307	0.8637	1
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0107	0.2372	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0066	0.1084	0.1765
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.017	0.0197
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.02	0.0841
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.1006	0.4242
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.017	0.0717
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0141	0.3458	0.4004

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 1 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	1.7783 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	ChEMBL.	No reference
Potency (functional)	11.6891 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 (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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: CHEMBL1471441

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 1326165