TDR Targets

Basic information

Technical information

TDR Targets ID: 1260334
Name: N-cyclopentyl-2-(1,1,4-trioxo-2-phenyl-2,3-di hydrobenzo[b][1,4]thiazepin-5-yl)acetamide
MW: 412.502 | Formula: C22H24N2O4S
H donors: 1 H acceptors: 4 LogP: 2.37 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CN1C(=O)CC(S(=O)(=O)c2c1cccc2)c1ccccc1)NC1CCCC1
InChi: 1S/C22H24N2O4S/c25-21(23-17-10-4-5-11-17)15-24-18-12-6-7-13-19(18)29(27,28)20(14-22(24)26)16-8-2-1-3-9-16/h1-3,6-9,12-13,17,20H,4-5,10-11,14-15H2,(H,23,25)
InChiKey: WMRICAIDKRWFGU-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-cyclopentyl-2-(1,1,4-triketo-2-phenyl-2,3-dihydrobenzo[b][1,4]thiazepin-5-yl)acetamide
N-cyclopentyl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydrobenzo[b][1,4]thiazepin-5-yl)ethanamide
MLS000660563
N-cyclopentyl-2-(1,1-dioxido-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
SMR000310082

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucosidase, beta, acid	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Onchocerca volvulus	Glucosylceramidase homolog	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Brugia malayi	O-Glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	intermediate filament protein	0.0015	0.0148	0.0033
Trichomonas vaginalis	heat shock protein, putative	0.0015	0.0128	0.0113
Echinococcus granulosus	survival motor neuron protein 1	0.0136	0.4141	0.6362
Schistosoma mansoni	heat shock protein	0.0019	0.0254	0.0168
Trichomonas vaginalis	heat shock protein, putative	0.0015	0.0128	0.0113
Echinococcus granulosus	heat shock protein 90	0.0019	0.0254	0.02
Echinococcus granulosus	tar DNA binding protein	0.0036	0.0842	0.1132
Loa Loa (eye worm)	TAR-binding protein	0.0036	0.0842	0.0713
Plasmodium vivax	methionine-tRNA ligase, putative	0.0042	0.1016	0.6689
Brugia malayi	TAR-binding protein	0.0036	0.0842	0.0704
Entamoeba histolytica	methionyl-tRNA synthetase, putative	0.0042	0.1016	0.6545
Brugia malayi	glutaminase DH11.1	0.0157	0.4844	0.4766
Echinococcus multilocularis	geminin	0.0205	0.6436	1
Trichomonas vaginalis	heat shock protein, putative	0.0015	0.0128	0.0113
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Trypanosoma cruzi	tyrosyl-tRNA synthetase, putative	0.0054	0.1418	1
Schistosoma mansoni	survival motor neuron protein	0.0028	0.0554	0.0645
Entamoeba histolytica	tyrosyl-tRNA synthetase, putative	0.0054	0.1418	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0017	0.0203	0.012
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0016	0.0182	0.0087
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.1016	0.1003
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.6436	0.643
Schistosoma mansoni	hypothetical protein	0.0205	0.6436	1
Loa Loa (eye worm)	RNA binding protein	0.0036	0.0842	0.0713
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0017	0.0203	0.012
Schistosoma mansoni	tar DNA-binding protein	0.0036	0.0842	0.1103
Loa Loa (eye worm)	hypothetical protein	0.0136	0.4141	0.4058
Onchocerca volvulus		0.0136	0.4149	0.6362
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0203	0.0065
Schistosoma mansoni	tyrosyl-tRNA synthetase	0.0095	0.2799	0.4215
Trypanosoma cruzi	heat shock protein 90, putative	0.0015	0.0128	0.0901
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Trichomonas vaginalis	isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative	0.0054	0.1418	0.1405
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0017	0.0203	0.0087
Echinococcus multilocularis	tyrosyl tRNA synthetase	0.0095	0.2799	0.4234
Plasmodium falciparum	tRNA import protein tRIP	0.0042	0.1016	0.7135
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0119	0.3601	0.351
Schistosoma mansoni	methionyl-tRNA synthetase	0.0042	0.1016	0.1379
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Toxoplasma gondii	heat shock protein HSP90	0.0019	0.0254	0.0416
Leishmania major	tyrosyl or methionyl-tRNA synthetase-like protein	0.0042	0.1016	0.6883
Schistosoma mansoni	tar DNA-binding protein	0.0036	0.0842	0.1103
Echinococcus multilocularis	survival motor neuron protein 1	0.0136	0.4141	0.6362
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.6436	0.643
Toxoplasma gondii	tRNA binding domain-containing protein	0.0042	0.1016	0.6689
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.1016	0.1003
Trypanosoma cruzi	tyrosyl or methionyl-tRNA synthetase, putative	0.0042	0.1016	0.7164
Entamoeba histolytica	hypothetical protein	0.0042	0.1016	0.6545
Trypanosoma brucei	tyrosyl/methionyl-tRNA synthetase, putative	0.0042	0.1016	0.6545
Schistosoma mansoni	endoplasmin	0.0019	0.0254	0.0168
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0203	0.0087
Leishmania major	hypothetical protein	0.0042	0.1016	0.6883
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.6436	0.643
Brugia malayi	Pre-SET motif family protein	0.0017	0.0203	0.0056
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0015	0.0148	0.001
Plasmodium vivax	tyrosine--tRNA ligase, putative	0.0054	0.1418	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1016	0.7164
Schistosoma mansoni	hypothetical protein	0.0205	0.6436	1
Trypanosoma brucei	tyrosyl-tRNA synthetase, putative	0.0042	0.1016	0.6545
Trichomonas vaginalis	set domain proteins, putative	0.0136	0.4149	0.414
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0148	0.001
Trypanosoma cruzi	tyrosyl or methionyl-tRNA synthetase, putative	0.0042	0.1016	0.7164
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Onchocerca volvulus		0.0028	0.0554	0.0645
Trypanosoma cruzi	heat shock protein 85, putative	0.0019	0.0254	0.179
Plasmodium vivax	heat shock protein 86, putative	0.0019	0.0254	0.0416
Loa Loa (eye worm)	multisynthetase complex auxiliary component p43	0.0042	0.1016	0.0889
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Echinococcus granulosus	lamin dm0	0.0015	0.0148	0.0033
Brugia malayi	hypothetical protein	0.0136	0.4141	0.4053
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.6436	0.643
Echinococcus granulosus	aminoacyl tRNA synthase complex interacting	0.0042	0.1016	0.1408
Plasmodium falciparum	tyrosine--tRNA ligase	0.0054	0.1418	1
Schistosoma mansoni	heat shock protein	0.0019	0.0254	0.0168
Leishmania major	hypothetical protein, conserved	0.0042	0.1016	0.6883
Echinococcus multilocularis	tar DNA binding protein	0.0036	0.0842	0.1132
Echinococcus multilocularis	aminoacyl tRNA synthase complex interacting	0.0042	0.1016	0.1408
Trypanosoma cruzi	Heat shock protein 83, putative	0.0019	0.0254	0.179
Echinococcus granulosus	geminin	0.0205	0.6436	1
Mycobacterium ulcerans	glutaminase	0.0157	0.4844	1
Brugia malayi	methionyl-tRNA synthetase	0.0042	0.1016	0.088
Loa Loa (eye worm)	intermediate filament protein	0.0015	0.0148	0.001
Echinococcus multilocularis	heat shock protein	0.0019	0.0254	0.02
Toxoplasma gondii	heat shock protein 90, putative	0.0019	0.0254	0.0416
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Mycobacterium tuberculosis	Probable phenylalanyl-tRNA synthetase, beta chain PheT	0.0042	0.1016	1
Loa Loa (eye worm)	heat shock protein 90	0.0019	0.0254	0.0117
Schistosoma mansoni	tar DNA-binding protein	0.0036	0.0842	0.1103
Schistosoma mansoni	tar DNA-binding protein	0.0036	0.0842	0.1103
Echinococcus multilocularis	lamin dm0	0.0015	0.0148	0.0033
Schistosoma mansoni	endoplasmin	0.0019	0.0254	0.0168
Plasmodium vivax	endoplasmin, putative	0.0019	0.0254	0.0416
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.6802	0.6797
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.6436	0.643
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Giardia lamblia	Tyrosyl-tRNA synthetase	0.0054	0.1418	1
Toxoplasma gondii	methionyl-tRNA synthetase	0.0042	0.1016	0.6689
Giardia lamblia	Methionyl-tRNA synthetase	0.0042	0.1016	0.6883
Trypanosoma cruzi	heat shock protein 85, putative	0.0015	0.0128	0.0901
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.6436	0.643
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Brugia malayi	Pre-SET motif family protein	0.0119	0.3601	0.3504
Trichomonas vaginalis	methionyl-tRNA synthetase, putative	0.0042	0.1016	0.1003
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0028	0.0554	0.0411
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.6802	0.6797
Schistosoma mansoni	glutaminase	0.0157	0.4844	0.7468
Trypanosoma cruzi	heat shock protein 90, putative	0.0019	0.0254	0.179
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0015	0.0128	0.5
Brugia malayi	Endoplasmin precursor	0.0019	0.0254	0.0107
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.1016	0.1003
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0017	0.0203	0.012
Treponema pallidum	methionyl-tRNA synthetase	0.0042	0.1016	1
Echinococcus multilocularis	heat shock protein 90	0.0019	0.0254	0.02
Brugia malayi	heat shock protein 90	0.0019	0.0254	0.0107
Trypanosoma cruzi	heat shock protein 85, putative	0.0019	0.0254	0.179
Toxoplasma gondii	tRNA synthetases class I family protein	0.0054	0.1418	1
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Loa Loa (eye worm)	glutaminase 2	0.0157	0.4844	0.4771
Trichomonas vaginalis	glutaminase, putative	0.0157	0.4844	0.4836
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1016	0.7164
Brugia malayi	RNA recognition motif domain containing protein	0.0036	0.0842	0.0704
Leishmania major	tyrosyl-tRNA synthetase, putative	0.0054	0.1418	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0203	0.0087
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.6436	0.643
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0036	0.0842	0.0713
Onchocerca volvulus	Glucosylceramidase homolog	0.0205	0.6436	1
Echinococcus granulosus	tyrosyl tRNA synthetase	0.0095	0.2799	0.4234
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.1016	0.1003
Schistosoma mansoni	hypothetical protein	0.0028	0.0554	0.0645
Plasmodium falciparum	heat shock protein 90	0.0019	0.0254	0.1706
Brugia malayi	RNA binding protein	0.0036	0.0842	0.0704
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Wolbachia endosymbiont of Brugia malayi	phenylalanyl-tRNA synthetase subunit beta	0.0042	0.1016	1
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Trypanosoma brucei	tyrosyl-tRNA synthetase, putative	0.0054	0.1418	1
Onchocerca volvulus		0.0017	0.0203	0.0087
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Mycobacterium ulcerans	phenylalanyl-tRNA synthetase subunit beta	0.0042	0.1016	0.1883
Loa Loa (eye worm)	glutaminase	0.0157	0.4844	0.4771
Schistosoma mansoni	tar DNA-binding protein	0.0036	0.0842	0.1103
Echinococcus multilocularis	lamin	0.0015	0.0148	0.0033
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0203	0.0087
Echinococcus granulosus	lamin	0.0015	0.0148	0.0033
Trypanosoma cruzi	heat shock protein 85, putative	0.0019	0.0254	0.179
Entamoeba histolytica	hypothetical protein	0.0042	0.1016	0.6545
Leishmania major	heat shock protein 83-1	0.0019	0.0254	0.0978
Echinococcus granulosus	heat shock protein	0.0019	0.0254	0.02
Echinococcus multilocularis	musashi	0.0015	0.0148	0.0033
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0019	0.0254	0.0978
Trichomonas vaginalis	heat shock protein, putative	0.0019	0.0254	0.024
Chlamydia trachomatis	phenylalanine--tRNA ligase subunit beta	0.0042	0.1016	0.5
Loa Loa (eye worm)	endoplasmin	0.0019	0.0254	0.0117

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.6626 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)	15.8489 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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 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

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: CHEMBL1341728

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 1260334