TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 286.326 | Formula: C16H18N2O3
H donors: 2 H acceptors: 2 LogP: 0.34 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=c1[nH]c(nc2c1COCC2)c1ccc(cc1)C(O)(C)C
InChi: 1S/C16H18N2O3/c1-16(2,20)11-5-3-10(4-6-11)14-17-13-7-8-21-9-12(13)15(19)18-14/h3-6,20H,7-9H2,1-2H3,(H,17,18,19)
InChiKey: BEEDMTGTJPMPBN-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	wingless-type MMTV integration site family, member 3A	Starlite/ChEMBL	References
Homo sapiens	tankyrase, TRF1-interacting ankyrin-related ADP-ribose polymerase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Tnks protein	Get druggable targets OG5_131205	All targets in OG5_131205
Schistosoma mansoni	tankyrase	Get druggable targets OG5_131205	All targets in OG5_131205
Theileria parva	hypothetical protein	Get druggable targets OG5_131205	All targets in OG5_131205
Echinococcus multilocularis	tankyrase	Get druggable targets OG5_131205	All targets in OG5_131205
Echinococcus granulosus	tankyrase	Get druggable targets OG5_131205	All targets in OG5_131205
Loa Loa (eye worm)	tnks protein	Get druggable targets OG5_131205	All targets in OG5_131205
Schistosoma japonicum	Tankyrase-1, putative	Get druggable targets OG5_131205	All targets in OG5_131205
Schistosoma japonicum	ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative	Get druggable targets OG5_131205	All targets in OG5_131205
Onchocerca volvulus	Tankyrase homolog	Get druggable targets OG5_131205	All targets in OG5_131205
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131205	All targets in OG5_131205

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Wnt-2 protein precursor	wingless-type MMTV integration site family, member 3A	352 aa	355 aa	38.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	wnt family member wnt11 2	0.0016	0.1702	0.1705
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0001	0.0013	0.0097
Trichomonas vaginalis	ankyrin, putative	0.0001	0.0014	0.0109
Echinococcus granulosus	Protein Wnt-111	0.0016	0.1702	0.1705
Trichomonas vaginalis	unc-44 ankyrins, putative	0.0001	0.0013	0.0097
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0013	0.1307	1
Echinococcus multilocularis	liprin beta 1	0.0008	0.0757	0.0758
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0757	0.5791
Loa Loa (eye worm)	toll and interleukin 1 receptor domain-containing protein isoform f	0.0008	0.0757	0.0817
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0001	0.0014	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0757	0.0817
Brugia malayi	Wnt-4 protein precursor	0.0016	0.1702	0.1726
Echinococcus granulosus	Sterile alpha motif SAM	0.0008	0.0757	0.0758
Plasmodium falciparum	protein kinase, putative	0.0008	0.0757	0.5
Brugia malayi	hypothetical protein	0.0008	0.0757	0.0768
Onchocerca volvulus		0.0008	0.0757	0.00000011832
Entamoeba histolytica	hypothetical protein	0.0013	0.1307	0.5
Brugia malayi	Liprin-alpha 2	0.0008	0.0757	0.0768
Entamoeba histolytica	hypothetical protein	0.0013	0.1307	0.5
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0013	0.1307	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0757	0.0817
Trichomonas vaginalis	ankyrin 2,3/unc44, putative	0.0001	0.0013	0.0097
Echinococcus multilocularis	sterile alpha and tir motif containing protein	0.0008	0.0757	0.0758
Echinococcus multilocularis	protein Wnt 1	0.0016	0.1702	0.1705
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1702	0.1857
Schistosoma mansoni	hypothetical protein	0.0008	0.0757	0.0745
Schistosoma mansoni	hypothetical protein	0.0008	0.0757	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1702	0.1857
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1307	0.1423
Brugia malayi	hypothetical protein	0.0008	0.0757	0.0768
Schistosoma mansoni	wnt-5	0.0016	0.1702	0.1692
Echinococcus granulosus	E3 ubiquitin protein ligase mib1	0.0001	0.0013	0.0013
Schistosoma mansoni	lip-related protein (liprin) alpha	0.0008	0.0757	0.0745
Echinococcus multilocularis	Ankyrin	0.0001	0.0014	0.0014
Echinococcus multilocularis	SAM domain containing protein	0.0008	0.0757	0.0758
Brugia malayi	wnt family protein	0.0016	0.1702	0.1726
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Schistosoma mansoni	sarm1	0.0008	0.0757	0.0745
Trichomonas vaginalis	2-5A-dependent ribonuclease, putative	0.0001	0.0013	0.0097
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0013	0.1307	0.1309
Giardia lamblia	Kinase, NEK	0.0001	0.0013	0.5
Trichomonas vaginalis	ankyrin repeat domain protein, putative	0.0001	0.0013	0.0097
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0757	0.5791
Echinococcus granulosus	Ankyrin	0.0001	0.0013	0.0013
Schistosoma mansoni	wnt related	0.0016	0.1702	0.1692
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0001	0.0013	0.0097
Brugia malayi	WGR domain containing protein	0.0013	0.1307	0.1325
Echinococcus multilocularis	liprin alpha 2	0.0008	0.0757	0.0758
Trichomonas vaginalis	ankyrin repeat and FYVE domain containing protein, putative	0.0001	0.0013	0.0097
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0013	0.1307	0.1296
Schistosoma mansoni	lar interacting protein (lip)-related protein	0.0008	0.0757	0.0745
Schistosoma mansoni	wnt related	0.0016	0.1702	0.1692
Echinococcus granulosus	liprin beta 1	0.0008	0.0757	0.0758
Echinococcus multilocularis	stromal interaction molecule 1	0.0008	0.0757	0.0758
Trichomonas vaginalis	unc-44 ankyrins, putative	0.0001	0.0013	0.0097
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0008	0.0757	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1702	0.1857
Brugia malayi	Neurabin protein 1	0.0008	0.0757	0.0768
Schistosoma mansoni	wnt related	0.0016	0.1702	0.1692
Trichomonas vaginalis	ankyrin, putative	0.0001	0.0013	0.0097
Brugia malayi	Wnt-2 protein precursor	0.0016	0.1702	0.1726
Echinococcus granulosus	protein Wnt 2	0.0016	0.1702	0.1705
Echinococcus granulosus	Protein Wnt-04	0.0016	0.1702	0.1705
Echinococcus granulosus	SAM domain containing protein	0.0008	0.0757	0.0758
Leishmania major	huntingtin interacting protein (HIP), putative	0.0001	0.0013	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0001	0.0013	0.0097
Trichomonas vaginalis	multiple ankyrin repeats single kh domain protein, putative	0.0001	0.0013	0.0097
Brugia malayi	WGR domain containing protein	0.0013	0.1307	0.1325
Loa Loa (eye worm)	tnks protein	0.0082	0.9103	1
Echinococcus granulosus	tankyrase	0.009	0.9986	1
Loa Loa (eye worm)	Wnt2 protein	0.0016	0.1702	0.1857
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0013	0.1307	1
Echinococcus multilocularis	WNT	0.0016	0.1702	0.1705
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1702	0.1857
Echinococcus granulosus	stromal interaction molecule 1	0.0008	0.0757	0.0758
Brugia malayi	Tnks protein	0.0089	0.9861	1
Schistosoma mansoni	hypothetical protein	0.0008	0.0757	0.0745
Brugia malayi	wnt family protein	0.0016	0.1702	0.1726
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.0013	0.1307	0.1309
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Schistosoma mansoni	hypothetical protein	0.0008	0.0757	0.0745
Echinococcus granulosus	sterile alpha and tir motif containing protein	0.0008	0.0757	0.0758
Entamoeba histolytica	zinc finger protein, putative	0.0013	0.1307	0.5
Schistosoma mansoni	wnt related	0.0016	0.1702	0.1692
Onchocerca volvulus	Tankyrase homolog	0.0081	0.8951	1
Loa Loa (eye worm)	wnt-4 protein	0.0016	0.1702	0.1857
Echinococcus multilocularis	protein Wnt 2	0.0016	0.1702	0.1705
Brugia malayi	wnt family protein	0.0016	0.1702	0.1726
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0001	0.0013	0.0097
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0013	0.1307	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0757	0.0817
Echinococcus granulosus	Protein Wnt-11b	0.0016	0.1702	0.1705
Echinococcus granulosus	liprin alpha 2	0.0008	0.0757	0.0758
Giardia lamblia	Kinase, NEK	0.0001	0.0013	0.5
Brugia malayi	Patatin-like phospholipase family protein	0.0001	0.0013	0.0013
Brugia malayi	coiled-coil like protein 1	0.0008	0.0757	0.0768
Echinococcus multilocularis	wingless type MMTV integration site family	0.0016	0.1702	0.1705
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Echinococcus multilocularis	poly (ADP ribose) polymerase	0.0013	0.1307	0.1309
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0013	0.1307	0.1296
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.0013	0.1307	0.1423
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0001	0.0013	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0068	0.7519	0.8257
Trichomonas vaginalis	ion channel nompc, putative	0.0001	0.0013	0.0097
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0001	0.0013	0.0097
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.0013	0.1307	0.5
Echinococcus granulosus	Protein Wnt-5	0.0016	0.1702	0.1705
Echinococcus granulosus	protein Wnt 1	0.0016	0.1702	0.1705
Echinococcus granulosus	poly adp ribose polymerase 2	0.0013	0.1307	0.1309
Entamoeba histolytica	hypothetical protein	0.0013	0.1307	0.5
Echinococcus multilocularis	tankyrase	0.009	0.9986	1
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Loa Loa (eye worm)	CWN-2 protein	0.0016	0.1702	0.1857
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Entamoeba histolytica	hypothetical protein	0.0013	0.1307	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1702	0.1857
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0757	0.5791
Echinococcus granulosus	poly ADP ribose polymerase 1	0.0013	0.1307	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0757	0.0817
Brugia malayi	sterile alpha and TIR motif containing protein 1 isoform a	0.0008	0.0757	0.0768
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.1307	1
Plasmodium falciparum	tyrosine kinase-like protein	0.0008	0.0757	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0001	0.0013	0.0097
Echinococcus multilocularis	WNT	0.0016	0.1702	0.1705
Echinococcus multilocularis	E3 ubiquitin protein ligase mib1	0.0001	0.0013	0.0013
Brugia malayi	wnt family protein	0.0016	0.1702	0.1726
Trichomonas vaginalis	protein phosphatase 1 regulatory subunit 12C, putative	0.0001	0.0013	0.0097
Trichomonas vaginalis	c2h2 zinc finger protein, putative	0.0008	0.0757	0.5791
Trichomonas vaginalis	ankyrin 2,3/unc44, putative	0.0001	0.0014	0.0109
Trichomonas vaginalis	ankyrin repeat domain protein, putative	0.0001	0.0013	0.0097
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0757	0.5791
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0757	0.0817

Activities

Activity type	Activity value	Assay description	Source	Reference
F (ADMET)	= 32 %	Oral bioavailability in mouse	ChEMBL.	23844574
IC50 (binding)	= 0.022 uM	Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis	ChEMBL.	23844574
IC50 (binding)	= 1.03 uM	Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin	ChEMBL.	23844574

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: CHEMBL2419710

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 1769151