TDR Targets

Basic information

Technical information

TDR Targets ID: 1243186
Name: N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4 ,5-a]azepin-3-yl)phenyl]hexanamide
MW: 326.436 | Formula: C19H26N4O
H donors: 1 H acceptors: 3 LogP: 3.25 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCC(=O)Nc1ccc(cc1)c1nnc2n1CCCCC2
InChi: 1S/C19H26N4O/c1-2-3-5-9-18(24)20-16-12-10-15(11-13-16)19-22-21-17-8-6-4-7-14-23(17)19/h10-13H,2-9,14H2,1H3,(H,20,24)
InChiKey: DQTHHOYVUFLRFG-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

ZINC07407375

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	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)	GTP-binding regulatory protein Gs alpha-S chain	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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Echinococcus granulosus	guanine nucleotide binding protein Gs 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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0364	0.0364
Schistosoma mansoni	hypothetical protein	0.0036	0.0097	0.0215
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0634	0.1412
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0097	0.0215
Loa Loa (eye worm)	thyroglobulin type-1 repeat family protein	0.0065	0.0364	0.0364
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0037	0.0037
Entamoeba histolytica	hypothetical protein	0.0036	0.0097	0.0097
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0105	0.0233
Schistosoma mansoni	hypothetical protein	0.0315	0.2662	0.5927
Loa Loa (eye worm)	hypothetical protein	0.02	0.1611	0.1611
Schistosoma mansoni	hypothetical protein	0.0513	0.4491	1
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0105	0.0105
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0097	0.0215
Loa Loa (eye worm)	macrophage migration inhibitory factor	0.1112	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0442	0.3835	0.3835
Loa Loa (eye worm)	thyroglobulin type-1 repeat family protein	0.0065	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0105	0.0105
Brugia malayi	Calcitonin receptor-like protein seb-1	0.02	0.1611	0.1611
Brugia malayi	hypothetical protein	0.0036	0.0097	0.0097
Brugia malayi	RNA recognition motif domain containing protein	0.0442	0.3835	0.3835
Plasmodium falciparum	macrophage migration inhibitory factor	0.1112	1	1
Echinococcus granulosus	importin subunit beta 1	0.0029	0.0037	0.0083
Giardia lamblia	Macrophage migration inhibitory factor	0.1112	1	1
Schistosoma mansoni	hypothetical protein	0.0063	0.035	0.0779
Onchocerca volvulus		0.0065	0.0364	1
Echinococcus multilocularis	snurportin 1	0.0315	0.2662	0.5927
Onchocerca volvulus		0.0065	0.0364	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0063	0.035	0.0779
Plasmodium falciparum	importin beta, putative	0.0029	0.0037	0.0037
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0094	0.0634	0.0634
Schistosoma mansoni	hypothetical protein	0.0063	0.035	0.0779
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0037	0.0037
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0105	0.0105
Entamoeba histolytica	hypothetical protein	0.0036	0.0097	0.0097
Echinococcus multilocularis	GPCR, family 2	0.0063	0.035	0.0779
Brugia malayi	beta-lactamase	0.0037	0.0105	0.0105
Echinococcus granulosus	GPCR family 2	0.0063	0.035	0.0779
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0105	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.0634	0.1412
Echinococcus granulosus	snurportin 1	0.0315	0.2662	0.5927
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0634	0.1412
Mycobacterium ulcerans	lipase LipD	0.0037	0.0105	0.5
Leishmania major	macrophage migration inhibitory factor-like protein	0.1112	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.02	0.1611	0.1611
Brugia malayi	latrophilin 2 splice variant baaae	0.0137	0.1027	0.1027
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.3835	0.854
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0037	0.3564
Trichomonas vaginalis	esterase, putative	0.0037	0.0105	0.0105
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0105	0.0105
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.0037	0.0083
Leishmania major	hypothetical protein, conserved	0.0037	0.0105	0.0105
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.0634	0.1412
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0517	0.4527	0.4527
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0137	0.1027	0.2288
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.3835	0.854
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0105	0.0233
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0063	0.035	0.0779
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0315	0.2662	0.2662
Brugia malayi	secreted modular calcium-binding protein 1	0.0065	0.0364	0.0364
Toxoplasma gondii	ABC1 family protein	0.0037	0.0105	0.0105
Brugia malayi	beta-lactamase family protein	0.0037	0.0105	0.0105
Echinococcus granulosus	tar DNA binding protein	0.0442	0.3835	0.854
Schistosoma mansoni	hypothetical protein	0.0063	0.035	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0364	0.0364
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.0634	0.1412
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.0065	0.0364	0.0364
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0063	0.035	0.0779
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0517	0.4527	0.4527
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0037	0.3564
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0037	0.0037
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0105	0.0105
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.0065	0.0364	0.0364
Echinococcus granulosus	geminin	0.0513	0.4491	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0105	0.5
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0105	0.5
Brugia malayi	Importin beta-1 subunit	0.0029	0.0037	0.0037
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.02	0.1611	0.1611
Echinococcus multilocularis	geminin	0.0513	0.4491	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0105	0.0105
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0105	0.0105
Entamoeba histolytica	hypothetical protein	0.0036	0.0097	0.0097
Echinococcus multilocularis	tar DNA binding protein	0.0442	0.3835	0.854
Toxoplasma gondii	macrophage migration inhibitory factor, putative	0.1112	1	1
Loa Loa (eye worm)	RNA binding protein	0.0442	0.3835	0.3835
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0364	0.0364
Schistosoma mansoni	importin beta-1	0.0029	0.0037	0.0083
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0105	0.0105
Brugia malayi	TAR-binding protein	0.0442	0.3835	0.3835
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.0634	0.1412
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0063	0.035	0.035
Brugia malayi	beta-lactamase family protein	0.0037	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0063	0.035	0.035
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0105	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.193	1
Brugia malayi	Latrophilin receptor protein 2	0.0063	0.035	0.035
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0105	0.0105
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0105	0.0105
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0105	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0105	0.0105
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.3835	0.854
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.0065	0.0364	0.0364
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0063	0.035	0.0779
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0634	0.1412
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0105	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0094	0.0634	0.0634
Schistosoma mansoni	hypothetical protein	0.0063	0.035	0.0779
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0105	0.5
Onchocerca volvulus		0.0065	0.0364	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0442	0.3835	0.3835
Trichomonas vaginalis	macrophage migration inhibitory factor, mif, putative	0.1112	1	1
Plasmodium vivax	macrophage migration inhibitory factor, putative	0.1112	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1112	1	1
Entamoeba histolytica	macrophage migration inhibitory factor-like protein	0.1112	1	1
Schistosoma mansoni	hypothetical protein	0.0513	0.4491	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0105	0.0105
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.3835	0.854
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0063	0.035	0.035
Onchocerca volvulus		0.0065	0.0364	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0364	0.0364
Brugia malayi	RNA binding protein	0.0442	0.3835	0.3835
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0097	0.0215
Entamoeba histolytica	hypothetical protein	0.0036	0.0097	0.0097
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1027	0.1027
Leishmania major	macrophage migration inhibitory factor-like protein	0.1112	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0442	0.3835	0.854
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0105	0.0233
Brugia malayi	RNA, U transporter 1	0.0084	0.0537	0.0537

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 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)	18.526 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)	18.526 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1351892

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1243186