TDR Targets

Basic information

Technical information

TDR Targets ID: 1277168
Name: 7,7-dimethyl-2-morpholin-4-yl-6,8-dihydro-5H- [1,3]thiazolo[5,4-c]azepin-4-one
MW: 281.374 | Formula: C13H19N3O2S
H donors: 1 H acceptors: 2 LogP: 1.91 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O=C1NCC(Cc2c1sc(n2)N1CCOCC1)(C)C
InChi: 1S/C13H19N3O2S/c1-13(2)7-9-10(11(17)14-8-13)19-12(15-9)16-3-5-18-6-4-16/h3-8H2,1-2H3,(H,14,17)
InChiKey: AGBPAAIJQBXSJG-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

7,7-dimethyl-2-morpholino-6,8-dihydro-5H-thiazolo[5,4-c]azepin-4-one
ZINC00229182
MLS000027619
SMR000040091
Oprea1_606396
STOCK1S-95673
BAS 01861942
7,7-Dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
7,7-Dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydro-thiazolo[5,4-c]azepin-4-one
Oprea1_864833

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	huntingtin	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypoxia-induced factor 1	Get druggable targets OG5_131074	All targets in OG5_131074
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	hypoxia-induced factor 1	Get druggable targets OG5_131074	All targets in OG5_131074
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131074	All targets in OG5_131074
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Brugia malayi	hypothetical protein	Get druggable targets OG5_131074	All targets in OG5_131074

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
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0315	0.1861	0.1833
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0236	0.0141
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.02	0.113	0.11
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0151	0.0817	0.0785
Schistosoma mansoni	zinc finger protein	0.0103	0.0507	0.0474
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0315	0.1861	0.1833
Echinococcus granulosus	histone lysine methyltransferase setb	0.0315	0.1861	0.1754
Echinococcus granulosus	zinc finger protein	0.0131	0.069	0.0568
Trichomonas vaginalis	set domain proteins, putative	0.1589	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0797	0.0872
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0772	0.0845
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.0203	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0114	0.0091
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.0286	0.2961
Onchocerca volvulus	Huntingtin homolog	0.0148	0.0797	0.0676
Brugia malayi	Pre-SET motif family protein	0.1396	0.8768	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0772	0.0845
Onchocerca volvulus		0.0282	0.1651	0.1542
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0282	0.1651	0.1622
Brugia malayi	Bromodomain containing protein	0.0257	0.1492	0.1592
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.04	0.2409	0.231
Brugia malayi	Trypsin family protein	0.0282	0.1651	0.1776
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.0286	0.2961
Brugia malayi	Bromodomain containing protein	0.0503	0.3065	0.3409
Leishmania major	hypothetical protein, conserved	0.0103	0.0507	1
Loa Loa (eye worm)	PHD-finger family protein	0.0138	0.0736	0.0802
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.02	0.113	0.11
Schistosoma mansoni	zinc finger protein	0.0131	0.069	0.0658
Trypanosoma cruzi	cruzipain precursor, putative	0.0068	0.0286	0.2961
Trypanosoma cruzi	ISWI complex protein	0.0103	0.0507	1
Schistosoma mansoni	bromodomain containing protein	0.0424	0.2563	0.2537
Echinococcus multilocularis	microtubule associated protein 2	0.1589	1	1
Trypanosoma cruzi	ISWI complex protein	0.0103	0.0507	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0193	0.1083	0.0967
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0282	0.1651	0.1622
Schistosoma mansoni	single-minded	0.0059	0.0227	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0315	0.1861	0.2091
Echinococcus granulosus	tumor protein p63	0.0376	0.2252	0.215
Brugia malayi	PAS domain containing protein	0.0059	0.0227	0.013
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0114	0.0582	0.0549
Schistosoma mansoni	aryl hydrocarbon receptor	0.0059	0.0227	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0797	0.0872
Echinococcus multilocularis	zinc finger protein	0.0131	0.069	0.0568
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0151	0.0817	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0257	0.1495	0.1672
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.02	0.113	0.1014
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0315	0.1861	0.1754
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.1396	0.8768	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0182	0.1013	0.112
Echinococcus multilocularis	tumor protein p63	0.0376	0.2252	0.215
Brugia malayi	Pre-SET motif family protein	0.02	0.113	0.1174
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1651	0.1851
Loa Loa (eye worm)	hypothetical protein	0.0273	0.1597	0.1789
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0236	0.023
Loa Loa (eye worm)	bromodomain containing protein	0.0118	0.0608	0.0657
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.0286	0.2961
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0114	0.0582	0.0459
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0241	0.1391	0.1278
Loa Loa (eye worm)	hypothetical protein	0.0474	0.2881	0.326
Onchocerca volvulus	Huntingtin homolog	0.0148	0.0797	0.0676
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.02	0.113	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0114	0.008
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.04	0.2409	0.231
Echinococcus granulosus	fetal alzheimer antigen falz	0.0151	0.0817	0.0697
Echinococcus granulosus	microtubule associated protein 2	0.1589	1	1
Trypanosoma brucei	ISWI complex protein	0.0103	0.0507	1
Schistosoma mansoni	hypothetical protein	0.0103	0.0507	0.0474
Brugia malayi	PHD-finger family protein	0.0167	0.0919	0.093
Mycobacterium ulcerans	putative regulatory protein	0.0043	0.0129	0.5
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0062	0.0248	0.1761
Onchocerca volvulus		0.0055	0.0203	0.0075
Brugia malayi	hypoxia-induced factor 1	0.0182	0.1013	0.1038
Onchocerca volvulus		0.0259	0.1505	0.1394
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0114	0.0582	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0203	0.0192
Schistosoma mansoni	microtubule-associated protein tau	0.1589	1	1
Plasmodium vivax	SET domain protein, putative	0.02	0.113	1
Schistosoma mansoni	hypothetical protein	0.0138	0.0736	0.0703
Brugia malayi	MH2 domain containing protein	0.0144	0.0772	0.076
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1679	0.1882
Loa Loa (eye worm)	hypothetical protein	0.006	0.0236	0.023
Brugia malayi	hypothetical protein	0.0197	0.1111	0.1151
Brugia malayi	hypothetical protein	0.0148	0.0797	0.0788
Onchocerca volvulus		0.02	0.113	0.1014
Brugia malayi	bHLH-PAS transcription factor	0.0043	0.0129	0.0017
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0114	0.0582	0.0549
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0241	0.1391	0.1278
Loa Loa (eye worm)	hypothetical protein	0.0197	0.1111	0.1232
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0236	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1651	0.1851

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5623 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)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]	ChEMBL.	No reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	13.1154 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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	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: CHEMBL1381989

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1277168