TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 322.422 | Formula: C16H22N2O3S
H donors: 0 H acceptors: 3 LogP: 1.77 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O
InChi: 1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1
InChiKey: KCSTYGPHSVKBQP-CYBMUJFWSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	aldo-keto reductase family 1, member C3	Starlite/ChEMBL	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	aldo-keto reductase-like protein	aldo-keto reductase family 1, member C3	323 aa	325 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0103	0.3642	0.368
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1529	0.1545
Echinococcus multilocularis	chromobox protein 1	0.0077	0.2558	0.2585
Onchocerca volvulus		0.0168	0.6356	0.7387
Loa Loa (eye worm)	heterochromatin protein 1	0.0077	0.2558	0.2585
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0027	0.0499	0.0504
Brugia malayi	chromobox protein homolog 3	0.0043	0.1161	0.1173
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1161	0.1173
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1352	0.1366
Onchocerca volvulus		0.0041	0.1062	0.1234
Echinococcus granulosus	Desert hedgehog protein	0.0206	0.7907	0.7989
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.015	0.5615	0.5673
Brugia malayi	Furin-like cysteine rich region family protein	0.0115	0.4163	0.4207
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0028	0.0542	0.0548
Brugia malayi	Protein kinase domain containing protein	0.014	0.5197	0.5252
Loa Loa (eye worm)	TK/INSR protein kinase	0.0254	0.9897	1
Mycobacterium ulcerans	hypothetical protein	0.004	0.1042	0.5
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0073	0.2391	0.2416
Mycobacterium leprae	Probable lipase LipE	0.004	0.1042	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.2558	0.2407
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.1042	0.1053
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0254	0.9897	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0028	0.0542	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0168	0.6356	0.6423
Echinococcus granulosus	histone lysine methyltransferase setb	0.0028	0.0542	0.0548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Brugia malayi	Calcitonin receptor-like protein seb-1	0.015	0.5615	0.5673
Brugia malayi	beta-lactamase family protein	0.004	0.1042	0.1053
Loa Loa (eye worm)	beta-lactamase	0.004	0.1042	0.1053
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1529	0.1545
Loa Loa (eye worm)	hypothetical protein	0.0138	0.5112	0.5166
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.1352	0.1366
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.1691	0.4812
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1042	0.0503
Echinococcus granulosus	chromobox protein 1	0.0077	0.2558	0.2585
Onchocerca volvulus		0.004	0.1042	0.1211
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.0542	0.0548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.1691	0.4812
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0073	0.2391	0.2416
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.1352	0.1366
Echinococcus granulosus	insulin receptor	0.0254	0.9897	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0254	0.9897	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.1042	0.1053
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.1123	0.1134
Loa Loa (eye worm)	hypothetical protein	0.015	0.5615	0.5673
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.1042	0.1053
Schistosoma mansoni	retinoic acid receptor RXR	0.0112	0.4036	0.4078
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0776	0.0784
Echinococcus granulosus	chromobox protein 1	0.0077	0.2558	0.2585
Brugia malayi	Hint module family protein	0.0056	0.1696	0.1713
Schistosoma mansoni	hypothetical protein	0.0048	0.1352	0.1366
Brugia malayi	beta-lactamase	0.004	0.1042	0.1053
Echinococcus granulosus	epidermal growth factor receptor	0.0115	0.4163	0.4207
Brugia malayi	Pre-SET motif family protein	0.0028	0.0542	0.0548
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.1296	0.0823
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0196	0.7485	0.7563
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.1161	0.0653
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.1529	0.1545
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.1042	0.1053
Schistosoma mansoni	chromobox protein	0.0077	0.2558	0.2585
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.0542	0.0548
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.1042	0.1053
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.1042	0.0503
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0115	0.4163	0.4207
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0073	0.2391	0.2416
Echinococcus multilocularis	insulin receptor	0.0254	0.9897	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0115	0.4163	0.4207
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Schistosoma mansoni	tyrosine kinase	0.0113	0.4079	0.4121
Schistosoma mansoni	tyrosine kinase	0.0254	0.9897	1
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.2558	0.2407
Brugia malayi	hypothetical protein	0.0168	0.6356	0.6423
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.1352	0.1366
Brugia malayi	Heterochromatin protein 1	0.0077	0.2558	0.2585
Schistosoma mansoni	hypothetical protein	0.015	0.5591	0.5649
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.0542	0.0548
Onchocerca volvulus		0.0223	0.8605	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0073	0.2391	1
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.1352	0.1366
Schistosoma mansoni	hypothetical protein	0.0048	0.1352	0.1366
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Mycobacterium leprae	conserved hypothetical protein	0.004	0.1042	0.5
Toxoplasma gondii	ABC1 family protein	0.004	0.1042	1
Schistosoma mansoni	tyrosine kinase	0.0115	0.4163	0.4207
Mycobacterium ulcerans	lipase LipD	0.004	0.1042	0.5
Echinococcus multilocularis		0.0033	0.0753	0.0761
Trypanosoma cruzi	cruzipain precursor, putative	0.0056	0.1691	0.4812
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.1352	0.1366
Leishmania major	cathepsin L-like protease	0.0056	0.1691	0.4812
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.2391	1
Schistosoma mansoni	hypothetical protein	0.0103	0.3642	0.368
Trichomonas vaginalis	set domain proteins, putative	0.0223	0.8605	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.1042	0.1053
Brugia malayi	beta-lactamase family protein	0.004	0.1042	0.1053
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1042	0.0503
Schistosoma mansoni	chromobox protein	0.0077	0.2558	0.2585
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1696	0.1713
Loa Loa (eye worm)	hypothetical protein	0.004	0.1042	0.1053
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1529	0.1545
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0104	0.3708	0.3747
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.2391	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0041	0.1062	0.1073
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1529	0.1545
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.2391	1
Trichomonas vaginalis	esterase, putative	0.004	0.1042	0.0503
Schistosoma mansoni	hypothetical protein	0.0048	0.1352	0.1366
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1042	0.0503
Echinococcus granulosus	epidermal growth factor receptor	0.0115	0.4163	0.4207
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.015	0.5615	0.5673
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.1042	0.5
Echinococcus multilocularis	GPCR, family 2	0.0048	0.1352	0.1366
Brugia malayi	Pre-SET motif family protein	0.0196	0.7485	0.7563
Brugia malayi	Hint module family protein	0.0056	0.1696	0.1713
Leishmania major	cathepsin L-like protease	0.0056	0.1691	0.4812
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.1296	0.0823
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.1352	0.1366
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0073	0.2391	0.5
Leishmania major	cathepsin L-like protease	0.0056	0.1691	0.4812
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.1042	0.1053
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.1123	0.1134
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0073	0.2391	0.2416
Schistosoma mansoni	hypothetical protein	0.0048	0.1352	0.1366
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1696	0.1713
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0073	0.2391	0.2416
Onchocerca volvulus		0.004	0.1042	0.1211
Plasmodium vivax	hypothetical protein, conserved	0.004	0.1042	1
Schistosoma mansoni	tyrosine kinase	0.0113	0.4079	0.4121
Trypanosoma cruzi	major cysteine proteinase, putative	0.0044	0.1196	0.1145
Schistosoma mansoni	tyrosine kinase	0.0115	0.4163	0.4207
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.3642	0.368
Onchocerca volvulus		0.004	0.1042	0.1211
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0542	0.0548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1529	0.1545
Schistosoma mansoni	tyrosine kinase	0.0113	0.4079	0.4121
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.1042	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.1529	0.1545
Loa Loa (eye worm)	hypothetical protein	0.004	0.1042	0.1053
Echinococcus granulosus	GPCR family 2	0.0048	0.1352	0.1366
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.1161	0.1349
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.1296	0.1507
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0051	0.149	0.3326
Brugia malayi	Protein kinase domain containing protein	0.0254	0.9897	1
Echinococcus multilocularis	hedgehog	0.0206	0.7907	0.7989
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0115	0.4163	0.4207
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0112	0.4036	0.4078
Onchocerca volvulus		0.0034	0.0776	0.0902
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.1161	0.0653
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.1352	0.1366
Mycobacterium ulcerans	beta-lactamase	0.004	0.1042	0.5
Echinococcus multilocularis	chromobox protein 1	0.0077	0.2558	0.2585
Loa Loa (eye worm)	hypothetical protein	0.004	0.1042	0.1053
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.1691	0.4812
Loa Loa (eye worm)	hypothetical protein	0.004	0.1042	0.1053
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.1042	0.0503
Schistosoma mansoni	tyrosine kinase	0.0115	0.4163	0.4207
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1529	0.1545
Loa Loa (eye worm)	hypothetical protein	0.004	0.1042	0.1053
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.1691	0.4812
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1529	0.1545
Echinococcus multilocularis	epidermal growth factor receptor	0.0115	0.4163	0.4207
Schistosoma mansoni	tyrosine kinase	0.0254	0.9897	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 19 nM	Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide PR-104A to its hydroxylamine metabolite by LC-MS/MS assay	ChEMBL.	23454516
IC50 (binding)	= 0.088 uM	Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay	ChEMBL.	23454516
IC50 (binding)	> 30 uM	Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay	ChEMBL.	23454516
IC50 (binding)	> 30 uM	Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay	ChEMBL.	23454516
IC50 (binding)	> 30 uM	Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay	ChEMBL.	23454516
Ratio IC50 (binding)	= 2	Ratio of IC50 for His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) to IC50 for recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells	ChEMBL.	23454516

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: CHEMBL2333522

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1735708