TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.791 | Formula: C16H13ClO2S
H donors: 1 H acceptors: 2 LogP: 4.65 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccc(cc1)/C=C(\c1ccc(cc1)Cl)/C(=O)O
InChi: 1S/C16H13ClO2S/c1-20-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
InChiKey: KPLSEFPHWMHXKU-XNTDXEJSSA-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
Homo sapiens	aldo-keto reductase family 1, member C1	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 %
Leishmania major	aldo-keto reductase-like protein	aldo-keto reductase family 1, member C1	323 aa	325 aa	35.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0027	0.5	0.5
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.5	0.5
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.5	0.5
Trypanosoma cruzi	MFS transporter, putative	0.0027	0.5	0.5
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Schistosoma mansoni	organic anion transporter	0.0027	0.5	0.5
Toxoplasma gondii	transporter, major facilitator family protein	0.0027	0.5	0.5
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Onchocerca volvulus		0.0027	0.5	0.5
Brugia malayi	hypothetical protein	0.0027	0.5	0.5
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0027	0.5	0.5
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.5	0.5
Brugia malayi	hypothetical protein	0.0027	0.5	0.5
Onchocerca volvulus		0.0027	0.5	0.5
Onchocerca volvulus		0.0027	0.5	0.5
Schistosoma mansoni	organic anion transporter	0.0027	0.5	0.5
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.5	0.5
Onchocerca volvulus		0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Brugia malayi	prostaglandin transporter	0.0027	0.5	0.5
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0027	0.5	0.5
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.6 uM	Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis	ChEMBL.	23353746
IC50 (binding)	= 8.3 uM	Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis	ChEMBL.	23353746
IC50 (binding)	= 27.3 uM	Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis	ChEMBL.	23353746
Inhibition (binding)	= 75.2 %	Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate at 100 uM by spectrophotometric analysis	ChEMBL.	23353746
Inhibition (binding)	= 86 %	Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate at 100 uM by spectrophotometric analysis	ChEMBL.	23353746
Inhibition (binding)	= 88.1 %	Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate at 100 uM by spectrophotometric analysis	ChEMBL.	23353746

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: CHEMBL2334932

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 1729593