TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 255.269 | Formula: C15H13NO3
H donors: 2 H acceptors: 3 LogP: 2.67 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)c1ccc(cc1)Nc1cccc(c1)C(=O)O
InChi: 1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)
InChiKey: WVJCBUXADPESMP-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

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 C1	Starlite/ChEMBL	References
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 %
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
Echinococcus granulosus	titin	0.0089	0.194	0.194
Onchocerca volvulus		0.0089	0.194	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.3922	0.6452
Brugia malayi	hypothetical protein	0.0129	0.6078	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.194	0.3192
Schistosoma mansoni	neuroglian	0.0108	0.3922	0.4866
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0108	0.3922	0.6452
Schistosoma mansoni	hypothetical protein	0.0089	0.194	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0089	0.194	0.3192
Schistosoma mansoni	cell adhesion molecule	0.0108	0.3922	0.4866
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0108	0.3922	0.3922
Echinococcus granulosus	roundabout 2	0.0108	0.3922	0.3922
Brugia malayi	protein unc-22	0.0089	0.194	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.194	0.3192
Schistosoma mansoni	titin	0.0089	0.194	0.2407
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.1982	0.326
Schistosoma mansoni	cell adhesion molecule	0.0089	0.194	0.2407
Schistosoma mansoni	nephrin	0.0108	0.3922	0.4866
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0089	0.194	0.3192
Brugia malayi	Fibronectin type III domain containing protein	0.0129	0.6078	1
Echinococcus multilocularis	neuroglian	0.0108	0.3922	0.3922
Loa Loa (eye worm)	hypothetical protein	0.0096	0.2643	0.4349
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0089	0.194	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0129	0.6078	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0091	0.2163	0.2163
Loa Loa (eye worm)	hypothetical protein	0.0089	0.194	0.3192
Schistosoma mansoni	hemicentin	0.0089	0.194	0.2407
Onchocerca volvulus		0.0089	0.194	1
Echinococcus multilocularis	roundabout 2	0.0108	0.3922	0.3922
Schistosoma mansoni	nephrin	0.0147	0.8018	0.9949
Loa Loa (eye worm)	hypothetical protein	0.0129	0.6078	1
Echinococcus multilocularis	neuroglian	0.0077	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0096	0.2643	0.4349
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.194	0.3192
Schistosoma mansoni	cell adhesion molecule	0.0108	0.3922	0.4866
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0108	0.3922	0.6452
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0089	0.1982	0.326
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0703	0.1156
Echinococcus granulosus	titin	0.0089	0.194	0.194
Schistosoma mansoni	cell adhesion molecule	0.0148	0.806	1
Schistosoma mansoni	titin	0.0089	0.194	0.2407
Echinococcus multilocularis	roundabout 2	0.0108	0.3922	0.3922
Schistosoma mansoni	ephrin receptor	0.0091	0.2163	0.2684
Echinococcus granulosus	contactin	0.0108	0.3922	0.3922
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0089	0.194	0.194
Echinococcus multilocularis	transfer RNA-Phe	0.0089	0.194	0.194
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0089	0.194	0.3192
Schistosoma mansoni	myosin-binding protein-related	0.0089	0.194	0.2407
Echinococcus granulosus	nephrin	0.0089	0.194	0.194
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0108	0.3922	0.6452
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0077	0.0703	0.0703
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0098	0.2866	0.4715
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0089	0.194	0.3192
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0089	0.1982	0.1982
Onchocerca volvulus		0.0089	0.194	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.194	0.3192
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0108	0.3922	0.3922
Echinococcus granulosus	roundabout 2	0.0108	0.3922	0.3922
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.194	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0108	0.3922	0.6452
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0089	0.1982	0.1982
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0108	0.3922	0.6452
Loa Loa (eye worm)	hypothetical protein	0.0129	0.6078	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0098	0.2866	0.4715
Loa Loa (eye worm)	CAMK protein kinase	0.0089	0.194	0.3192
Schistosoma mansoni	cell adhesion molecule	0.0089	0.194	0.2407
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0108	0.3922	0.3922
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0108	0.3922	0.3922
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.194	0.2407
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0091	0.2163	0.2163
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.194	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.194	0.3192
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0108	0.3922	0.3922
Loa Loa (eye worm)	projectin	0.0089	0.194	0.3192
Echinococcus multilocularis	titin	0.0089	0.194	0.194
Echinococcus granulosus	neuroglian	0.0108	0.3922	0.3922
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0129	0.6078	1
Echinococcus granulosus	twitchin	0.0077	0.0662	0.0662
Echinococcus granulosus	neuroglian	0.0077	0.0662	0.0662
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0108	0.3922	0.4866

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 54 nM	Discontinuous Radiometric Assay	BINDINGDB.	No reference
IC50 (binding)	= 15600 nM	Discontinuous Radiometric Assay	BINDINGDB.	No reference
IC50 (binding)	= 19000 nM	Discontinuous Radiometric Assay	BINDINGDB.	No reference
IC50 (binding)	= 25700 nM	Discontinuous Radiometric Assay	BINDINGDB.	No reference
IC50 (binding)	= 37100 nM	Discontinuous Radiometric Assay	BINDINGDB.	No reference
IC50 (binding)	= 38600 nM	Discontinuous Radiometric Assay	BINDINGDB.	No reference
IC50 (binding)	> 100000 nM	Discontinuous Radiometric Assay	BINDINGDB.	No reference
IC50 (binding)	> 100000 nM	Discontinuous Radiometric Assay	BINDINGDB.	No reference
IC50 (binding)	= 0.05 uM	Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay	ChEMBL.	22263837
IC50 (binding)	= 0.054 uM	Inhibition of AKR1C3 by fluorimetric method	ChEMBL.	21277203
IC50 (binding)	= 15.6 uM	Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay	ChEMBL.	22263837
IC50 (binding)	= 19 uM	Inhibition of AKR1C2 by fluorimetric method	ChEMBL.	21277203
IC50 (binding)	= 19.5 uM	Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay	ChEMBL.	22263837
IC50 (binding)	= 25.7 uM	Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay	ChEMBL.	22263837
IC50 (binding)	= 37.1 uM	Inhibition of recombinant AKR1B10 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay	ChEMBL.	22263837
IC50 (binding)	= 38.6 uM	Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay	ChEMBL.	22263837
IC50 (binding)	> 100 uM	Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincubated for 5 mins	ChEMBL.	22263837
Inhibition (binding)		Inhibition of AKR1C3 expressed in androgen dependent LNCaP cells assessed inhibition of testosterone formation from delta4-androstene-3,17-dione at 10 uM after 48 hrs	ChEMBL.	22263837
Inhibition (binding)	< 40 %	Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate at 100 uM preincubated for 5 mins	ChEMBL.	22263837

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: CHEMBL1682201

Bibliographic References

2 literature references were 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 1506690