TDR Targets

Basic information

Technical information

TDR Targets ID: 1430125
Name: [2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-o xoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropy rrolo[2,1-b][1,3]thiazole-3-carboxylate
MW: 495.612 | Formula: C22H29N3O6S2
H donors: 1 H acceptors: 5 LogP: 1.77 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N1CCCCCC1)COC(=O)C1CSC2(N1C(=O)CC2)C
InChi: 1S/C22H29N3O6S2/c1-22-10-9-20(27)25(22)18(15-32-22)21(28)31-14-19(26)23-16-7-6-8-17(13-16)33(29,30)24-11-4-2-3-5-12-24/h6-8,13,18H,2-5,9-12,14-15H2,1H3,(H,23,26)
InChiKey: WURBKQGAFSESKZ-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-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxo-ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carboxylate
7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carboxylic acid [2-[[3-(1-azepanylsulfonyl)phenyl]amino]-2-oxoethyl] ester
5-keto-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carboxylic acid [2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-keto-ethyl] ester
[2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxo-ethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
T5292268
MLS000409353
SMR000247598

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0995	0.1666	0.1665
Loa Loa (eye worm)	doublecortin family protein	0.0023	0.0011	0.0011
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0995	0.1666	0.1665
Schistosoma mansoni	acetylcholinesterase	0.0995	0.1666	0.1665
Echinococcus granulosus	carboxylesterase 5A	0.5888	1	1
Chlamydia trachomatis	glutamine binding protein	0.0044	0.0046	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0003	0.0002
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0092	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0995	0.1666	0.1666
Echinococcus granulosus	RUN	0.0023	0.0011	0.001
Brugia malayi	hypothetical protein	0.0995	0.1666	0.1666
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0352	0.057	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.5888	1	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0065	0.0081	0.0081
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0144	0.0217	0.0216
Schistosoma mansoni	loxhd1	0.0023	0.0011	0.001
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.005	0.0056	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0025	0.0025
Brugia malayi	Cytochrome P450 family protein	0.0057	0.0069	0.0069
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0003	0.0003
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0003	0.0002
Plasmodium vivax	multidomain scavenger receptor, putative	0.0023	0.0011	0.149
Schistosoma mansoni	gliotactin	0.0995	0.1666	0.1665
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0044	0.0046	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0995	0.1666	0.1665
Loa Loa (eye worm)	hypothetical protein	0.5888	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0995	0.1666	1
Brugia malayi	Carboxylesterase family protein	0.0995	0.1666	0.1666
Echinococcus granulosus	acetylcholinesterase	0.5888	1	1
Loa Loa (eye worm)	hypothetical protein	0.0995	0.1666	0.1666
Schistosoma mansoni	polycystin 1-related	0.0023	0.0011	0.001
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0025	0.0025
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.0092	1
Mycobacterium ulcerans	hypothetical protein	0.0185	0.0287	0.1488
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0092	0.0092
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0092	0.0092
Schistosoma mansoni	hypothetical protein	0.0197	0.0307	0.0307
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.0015	0.0015
Echinococcus multilocularis	glutamate receptor 2	0.0026	0.0015	0.0015
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0025	0.0025
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.0015	0.0015
Echinococcus multilocularis	RUN	0.0023	0.0011	0.001
Schistosoma mansoni	BC026374 protein (S09 family)	0.0995	0.1666	0.1665
Echinococcus multilocularis	neuroligin	0.0995	0.1666	0.1665
Loa Loa (eye worm)	hypothetical protein	0.0995	0.1666	0.1666
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0003	0.0002
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0003	0.0002
Plasmodium falciparum	histone acetyltransferase GCN5	0.0046	0.0049	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.005	0.0056	0.598
Leishmania major	mitochondrial DNA polymerase beta	0.0352	0.057	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0167	0.0255	0.4442
Echinococcus multilocularis	acetylcholinesterase	0.5888	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.0015	0.0015
Brugia malayi	hypothetical protein	0.0023	0.0011	0.0011
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0167	0.0255	0.4442
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0003	0.0003
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0144	0.0217	0.0216
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0061	0.0075	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0995	0.1666	0.1666
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0049	0.0055	0.0932
Echinococcus granulosus	lamin	0.0032	0.0025	0.0025
Echinococcus granulosus	neuroligin	0.0995	0.1666	0.1665
Echinococcus granulosus	intermediate filament protein	0.0032	0.0025	0.0025
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0025	0.0025
Echinococcus granulosus	lipoxygenase domain containing protein	0.0023	0.0011	0.001
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.0015	0.0015
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.0015	0.0015
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.0015	0.0015
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0185	0.0287	0.1709
Schistosoma mansoni	glutamate receptor NMDA	0.0144	0.0217	0.0216
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.017	0.026	0.026
Trichomonas vaginalis	spcc417.12 protein, putative	0.0995	0.1666	1
Brugia malayi	hypothetical protein	0.0023	0.0011	0.0011
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0026	0.0015	0.0015
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0995	0.1666	1
Schistosoma mansoni	lamin	0.0032	0.0025	0.0025
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0044	0.0046	0.026
Onchocerca volvulus		0.0995	0.1666	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0026	0.0015	0.0015
Brugia malayi	intermediate filament protein	0.0032	0.0025	0.0025
Brugia malayi	Carboxylesterase family protein	0.0995	0.1666	0.1666
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0044	0.0046	0.5
Echinococcus granulosus	lamin dm0	0.0032	0.0025	0.0025
Echinococcus granulosus	lipoxygenase domain containing protein	0.0023	0.0011	0.001
Onchocerca volvulus		0.0032	0.0025	0.0087
Echinococcus multilocularis	musashi	0.0032	0.0025	0.0025
Echinococcus multilocularis	acetylcholinesterase	0.5888	1	1
Onchocerca volvulus		0.0995	0.1666	1
Echinococcus granulosus	BC026374 protein S09 family	0.0995	0.1666	0.1665
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0352	0.057	1
Loa Loa (eye worm)	carboxylesterase	0.0995	0.1666	0.1666
Loa Loa (eye worm)	acetylcholinesterase 1	0.5888	1	1
Schistosoma mansoni	hypothetical protein	0.0197	0.0307	0.0307
Echinococcus multilocularis	carboxylesterase 5A	0.5888	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0003	0.0002
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0995	0.1666	0.1665
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.006	0.0074	0.1256
Plasmodium falciparum	LCCL domain-containing protein	0.0023	0.0011	0.1716
Schistosoma mansoni	hypothetical protein	0.0023	0.0011	0.001
Onchocerca volvulus		0.0995	0.1666	1
Loa Loa (eye worm)	acetyltransferase	0.017	0.026	0.026
Schistosoma mansoni	lipoxygenase	0.0023	0.0011	0.001
Echinococcus granulosus	glutamate receptor 2	0.0026	0.0015	0.0015
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0049	0.0055	0.0932
Loa Loa (eye worm)	hypothetical protein	0.0995	0.1666	0.1666
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0003	0.0003
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0995	0.1666	0.1665
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.0092	0.1582
Toxoplasma gondii	hypothetical protein	0.0057	0.0068	0.7269
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0003	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0995	0.1666	0.1666
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0995	0.1666	0.1665
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0011	0.0011
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0995	0.1666	0.1665
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0995	0.1666	1
Echinococcus multilocularis	lamin dm0	0.0032	0.0025	0.0025
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0044	0.0046	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0995	0.1666	1
Echinococcus multilocularis	lamin	0.0032	0.0025	0.0025
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.0092	0.054
Schistosoma mansoni	rab6-interacting	0.0023	0.0011	0.001
Loa Loa (eye worm)	carboxylesterase	0.0995	0.1666	0.1666
Schistosoma mansoni	glutamate receptor NMDA	0.0026	0.0015	0.0015
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0165	0.0252	0.0252
Onchocerca volvulus		0.0995	0.1666	1
Echinococcus granulosus	geminin	0.0197	0.0307	0.0307
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0092	0.0288
Loa Loa (eye worm)	hypothetical protein	0.5888	1	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0167	0.0255	0.4442
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0995	0.1666	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0049	0.0055	0.0932
Schistosoma mansoni	lipoxygenase	0.0065	0.0081	0.0081
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.0092	0.0092
Brugia malayi	Carboxylesterase family protein	0.0995	0.1666	0.1666
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.017	0.026	0.026
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.005	0.0056	0.598
Echinococcus granulosus	nmda type glutamate receptor	0.0061	0.0075	0.0075
Echinococcus granulosus	acetylcholinesterase	0.5888	1	1
Brugia malayi	Carboxylesterase family protein	0.5888	1	1
Brugia malayi	Carboxylesterase family protein	0.0995	0.1666	0.1666
Echinococcus multilocularis	Polycystic kidney disease protein	0.0023	0.0011	0.001
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0011	0.0011
Onchocerca volvulus		0.0032	0.0025	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0995	0.1666	0.1666
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.0069	0.0069
Loa Loa (eye worm)	carboxylesterase	0.5888	1	1
Onchocerca volvulus		0.0995	0.1666	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0023	0.0011	0.001
Entamoeba histolytica	acetyltransferase, GNAT family	0.0046	0.0049	0.5
Schistosoma mansoni	lamin	0.0032	0.0025	0.0025
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0092	0.0288
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0049	0.0055	0.0932
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0023	0.0011	0.001
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0023	0.0011	0.001
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0003	0.0002
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0025	0.0025
Echinococcus multilocularis	nmda type glutamate receptor	0.0061	0.0075	0.0075
Brugia malayi	acetyltransferase, GNAT family protein	0.017	0.026	0.026
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.0092	0.0092
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0995	0.1666	0.1665
Schistosoma mansoni	rab6-interacting	0.0023	0.0011	0.001
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0024	0.0024
Echinococcus multilocularis	para nitrobenzyl esterase	0.0995	0.1666	0.1665
Echinococcus granulosus	histone acetyltransferase KAT2B	0.005	0.0056	0.0056
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0065	0.0081	0.0081
Giardia lamblia	Histone acetyltransferase GCN5	0.0046	0.0049	0.5
Brugia malayi	Doublecortin family protein	0.0023	0.0011	0.0011
Echinococcus multilocularis	geminin	0.0197	0.0307	0.0307
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0352	0.057	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	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: CHEMBL1574946

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 1430125