TDR Targets

Basic information

Technical information

TDR Targets ID: 1422941
Name: 2,2-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2- oxoethyl]-1,1-dioxo-3H-benzo[b][1,4]thiazepin -4-one
MW: 379.474 | Formula: C18H25N3O4S
H donors: 0 H acceptors: 4 LogP: 0.18 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)C(=O)CN1C(=O)CC(S(=O)(=O)c2c1cccc2)(C)C
InChi: 1S/C18H25N3O4S/c1-18(2)12-16(22)21(13-17(23)20-10-8-19(3)9-11-20)14-6-4-5-7-15(14)26(18,24)25/h4-7H,8-13H2,1-3H3
InChiKey: XOLAHJYRNYKBMA-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

2,2-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-1,1-dioxo-3H-benzo[b][1,4]thiazepin-4-one
2,2-dimethyl-5-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-1,1-dioxo-3H-benzo[b][1,4]thiazepin-4-one
1,1-diketo-5-[2-keto-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethyl-3H-benzo[b][1,4]thiazepin-4-one
2,2-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one 1,1-dioxide
MLS000093460
SMR000029078

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.1294	0.1294
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0021	0.0458	0.1615
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0025	0.0614	0.3181
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0021	0.0458	0.0458
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1294	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1294	0.2432
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0017	0.0297	0.0629
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0025	0.0614	0.361
Echinococcus granulosus	tar DNA binding protein	0.0142	0.496	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0653	0.3978
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1294	0.5
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0016	0.0285	0.1174
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0038	0.1077	0.1077
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1294	0.2501
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.496	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1294	0.2432
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0653	0.3978
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1294	0.1294
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1294	1
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0024	0.0585	0.0585
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1294	1
Onchocerca volvulus		0.0044	0.1307	0.9285
Loa Loa (eye worm)	fatty acid synthase	0.0025	0.0602	0.1085
Mycobacterium ulcerans	polyketide synthase	0.0027	0.0672	0.4157
Onchocerca volvulus		0.0043	0.1294	0.912
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0027	0.0672	0.3764
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1294	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.438	0.8814
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0018	0.0351	0.0351
Loa Loa (eye worm)	RNA binding protein	0.0142	0.496	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1294	0.5
Mycobacterium ulcerans	polyketide synthase	0.0025	0.0614	0.361
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1294	0.2432
Toxoplasma gondii	ABC1 family protein	0.0043	0.1294	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.1294	0.1294
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.1294	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1251	0.2412
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0027	0.0672	0.4157
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0027	0.0672	0.0672
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.496	1
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.496	1
Mycobacterium ulcerans	polyketide synthase Pks13	0.0038	0.1077	0.7962
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1294	0.2501
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.023	0.0325
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1294	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1294	0.2501
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0027	0.0672	0.0672
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1294	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0021	0.0444	0.0444
Brugia malayi	MH2 domain containing protein	0.0127	0.438	0.8774
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0653	0.5
Leishmania major	hypothetical protein, conserved	0.0043	0.1294	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1294	0.2501
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.023	0.0325
Brugia malayi	beta-lactamase family protein	0.0043	0.1294	0.2249
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0027	0.0672	0.3764
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.023	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1294	0.2501
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0024	0.0553	0.0553
Leishmania major	hypothetical protein, conserved	0.0026	0.0653	0.3978
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1294	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0025	0.0614	0.3181
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.1294	0.1294
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0025	0.0614	0.361
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1294	0.1294
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0653	0.3978
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1294	0.2501
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.496	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.438	0.8814
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.001	0.0057	0.0057
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0653	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.1294	0.2249
Loa Loa (eye worm)	acyl carrier protein	0.0012	0.0109	0.0076
Brugia malayi	beta-lactamase	0.0043	0.1294	0.2249
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0024	0.0553	0.0985
Mycobacterium ulcerans	lipase LipD	0.0043	0.1294	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0025	0.0614	0.0614
Toxoplasma gondii	type I fatty acid synthase, putative	0.0018	0.0344	0.1691
Brugia malayi	RNA recognition motif domain containing protein	0.0142	0.496	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0014	0.021	0.021
Onchocerca volvulus		0.0043	0.1294	0.912
Mycobacterium ulcerans	polyketide synthase Pks9	0.0017	0.0297	0.0629
Schistosoma mansoni	tar DNA-binding protein	0.0142	0.496	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0025	0.0614	0.361
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0024	0.0585	0.0585
Brugia malayi	hypothetical protein	0.0026	0.0653	0.0895
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1294	0.2249
Brugia malayi	TAR-binding protein	0.0142	0.496	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0653	0.4394
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1294	0.2432
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1294	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0025	0.0614	0.361
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0025	0.0614	0.0614
Onchocerca volvulus		0.0043	0.1294	0.912
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1294	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0553	0.0682
Echinococcus multilocularis	tar DNA binding protein	0.0142	0.496	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1294	0.2501
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1294	1
Mycobacterium leprae	Polyketide synthase Pks13	0.0038	0.1077	0.7825
Mycobacterium ulcerans	thioesterase TesA	0.0021	0.0458	0.2143
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0025	0.0614	0.0812
Trichomonas vaginalis	esterase, putative	0.0043	0.1294	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0203	0.0268
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1294	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1294	0.1294
Loa Loa (eye worm)	TAR-binding protein	0.0142	0.496	1
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0048	0.1452	0.2584
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0038	0.1077	0.1077
Onchocerca volvulus	Fatty acid synthase homolog	0.0045	0.1365	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.1294	0.1294
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0027	0.0672	0.0672
Mycobacterium ulcerans	thioesterase	0.0021	0.0458	0.2143
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0027	0.0672	0.3764
Toxoplasma gondii	type I fatty acid synthase, putative	0.0027	0.0672	0.456
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.002	0.0431	0.1346
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0027	0.0672	0.4157
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1294	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1294	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1294	0.2501
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0025	0.0614	0.0614
Brugia malayi	RNA binding protein	0.0142	0.496	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.002	0.0431	0.1891
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.1294	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0653	0.119
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0142	0.496	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.002	0.0431	0.1891
Brugia malayi	hypothetical protein	0.0017	0.0308	0.0164
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.1294	0.1294

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	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: CHEMBL1560364

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 1422941