TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 296.708 | Formula: C16H9ClN2O2
H donors: 2 H acceptors: 2 LogP: 3.36 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(C1=O)cccc2
InChi: 1S/C16H9ClN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,19,21H
InChiKey: RUTNUZIYAWTMEA-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	glycogen synthase kinase 3 beta	Starlite/ChEMBL	References
Homo sapiens	glycogen synthase kinase 3 alpha		References
Homo sapiens	fms-related tyrosine kinase 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	protein kinase shaggy	Get druggable targets OG5_126888	All targets in OG5_126888
Leishmania donovani	glycogen synthase kinase 3, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Brugia malayi	intracellular kinase	Get druggable targets OG5_126888	All targets in OG5_126888
Echinococcus multilocularis	glycogen synthase kinase 3 beta	Get druggable targets OG5_126888	All targets in OG5_126888
Loa Loa (eye worm)	CMGC/GSK protein kinase	Get druggable targets OG5_126888	All targets in OG5_126888
Candida albicans	second truncated form of RIM11 Serine/threonine protein kinase	Get druggable targets OG5_126888	All targets in OG5_126888
Plasmodium falciparum	glycogen synthase kinase 3	Get druggable targets OG5_126888	All targets in OG5_126888
Neospora caninum	hypothetical protein	Get druggable targets OG5_126888	All targets in OG5_126888
Schistosoma japonicum	ko:K08822 glycogen synthase kinase 3 alpha, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Candida albicans	hypothetical protein	Get druggable targets OG5_126888	All targets in OG5_126888
Trypanosoma brucei gambiense	protein kinase, putative,glycogen synthase kinase, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Echinococcus granulosus	glycogen synthase kinase 3 beta	Get druggable targets OG5_126888	All targets in OG5_126888
Trypanosoma cruzi	glycogen synthase kinase 3, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Giardia lamblia	Kinase, CMGC GSK	Get druggable targets OG5_126888	All targets in OG5_126888
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Leishmania infantum	glycogen synthase kinase 3	Get druggable targets OG5_126888	All targets in OG5_126888
Giardia lamblia	Kinase, CMGC GSK	Get druggable targets OG5_126888	All targets in OG5_126888
Loa Loa (eye worm)	CMGC/GSK protein kinase	Get druggable targets OG5_126888	All targets in OG5_126888
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	Get druggable targets OG5_126888	All targets in OG5_126888
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	Get druggable targets OG5_126888	All targets in OG5_126888
Cryptosporidium parvum	hypothetical protein	Get druggable targets OG5_126888	All targets in OG5_126888
Onchocerca volvulus		Get druggable targets OG5_126888	All targets in OG5_126888
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_126888	All targets in OG5_126888
Candida albicans	Serine/threonine protein kinase required for induction of IME2 by Ime1p	Get druggable targets OG5_126888	All targets in OG5_126888
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126888	All targets in OG5_126888
Candida albicans	second truncated form of RIM11 Serine/threonine protein kinase	Get druggable targets OG5_126888	All targets in OG5_126888
Babesia bovis	protein kinase domain containing protein	Get druggable targets OG5_126888	All targets in OG5_126888
Leishmania mexicana	protein kinase, putative,glycogen synthase kinase, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Plasmodium vivax	glycogen synthase kinase 3, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Trypanosoma brucei	protein kinase, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_126888	All targets in OG5_126888
Leishmania braziliensis	protein kinase, putative,glycogen synthase kinase, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Echinococcus granulosus	protein kinase shaggy	Get druggable targets OG5_126888	All targets in OG5_126888
Plasmodium yoelii	Protein kinase domain, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Plasmodium knowlesi	glycogen synthase kinase 3, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Plasmodium berghei	glycogen synthase kinase 3, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_126888	All targets in OG5_126888
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126888	All targets in OG5_126888
Theileria parva	glycogen synthase kinase, putative	Get druggable targets OG5_126888	All targets in OG5_126888

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
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0116	0.4235	0.4627
Plasmodium vivax	thioredoxin reductase, putative	0.0206	0.8222	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.003	0.0036
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0071	0.2258	0.1962
Echinococcus granulosus	protein kinase shaggy	0.0116	0.4235	0.5134
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0802	0.0976
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0071	0.2258	0.272
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0071	0.2258	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0071	0.2258	0.272
Trichomonas vaginalis	CMGC family protein kinase	0.0116	0.4235	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0071	0.2258	0.1583
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0116	0.4235	0.5151
Brugia malayi	hypothetical protein	0.0021	0.003	0.0036
Brugia malayi	beta-lactamase family protein	0.0039	0.0802	0.0976
Brugia malayi	hypothetical protein	0.0021	0.003	0.0036
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0802	0.0976
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0802	0.0943
Onchocerca volvulus		0.0039	0.0802	0.1836
Echinococcus multilocularis	protein kinase shaggy	0.0116	0.4235	0.5134
Leishmania major	trypanothione reductase	0.0206	0.8222	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0071	0.2258	0.272
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0071	0.2258	0.1962
Loa Loa (eye worm)	glutathione reductase	0.0206	0.8222	1
Brugia malayi	glutathione reductase	0.0206	0.8222	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0071	0.2258	0.1583
Plasmodium falciparum	glycogen synthase kinase 3	0.0116	0.4235	0.5134
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0071	0.2258	0.1962
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0071	0.2258	0.1962
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0802	0.0943
Giardia lamblia	Kinase, CMGC GSK	0.0116	0.4235	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0206	0.8222	1
Onchocerca volvulus		0.0039	0.0802	0.1836
Trichomonas vaginalis	glutathione reductase, putative	0.0071	0.2258	0.424
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0071	0.2258	0.1962
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0071	0.2258	0.2746
Plasmodium vivax	glutathione reductase, putative	0.0206	0.8222	1
Onchocerca volvulus		0.0039	0.0802	0.1836
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0116	0.4235	0.5134
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0071	0.2258	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.003	0.0036
Giardia lamblia	Kinase, CMGC GSK	0.0116	0.4235	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0071	0.2258	0.1962
Trypanosoma brucei	protein kinase, putative	0.0116	0.4235	0.4627
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0802	0.0976
Schistosoma mansoni	lipoxygenase	0.0059	0.1712	0.2054
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0071	0.2258	0.5
Plasmodium falciparum	thioredoxin reductase	0.0206	0.8222	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0802	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0802	0.0976
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0071	0.2258	0.1962
Toxoplasma gondii	thioredoxin reductase	0.0206	0.8222	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0071	0.2258	0.1962
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0071	0.2258	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0052	0.1418	0.1725
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0802	0.0976
Entamoeba histolytica	protein kinase domain containing protein	0.0116	0.4235	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0802	0.0976
Mycobacterium tuberculosis	Probable oxidoreductase	0.0071	0.2258	0.1583
Brugia malayi	Doublecortin family protein	0.0021	0.003	0.0036
Brugia malayi	intracellular kinase	0.0116	0.4235	0.5151
Entamoeba histolytica	protein kinase domain containing protein	0.0116	0.4235	0.5
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0052	0.1418	0.1725
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0116	0.4235	0.4627
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0071	0.2258	0.1962
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0802	0.0943
Brugia malayi	beta-lactamase	0.0039	0.0802	0.0976
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0071	0.2258	0.272
Plasmodium falciparum	thioredoxin reductase	0.0071	0.2258	0.272
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0071	0.2258	0.272
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0071	0.2258	0.1962
Trypanosoma brucei	trypanothione reductase	0.0206	0.8222	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0802	0.0976
Plasmodium falciparum	glutathione reductase	0.0071	0.2258	0.272
Trichomonas vaginalis	CMGC family protein kinase	0.0116	0.4235	1
Trichomonas vaginalis	mercuric reductase, putative	0.0071	0.2258	0.424
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0071	0.2258	0.1962
Entamoeba histolytica	protein kinase, putative	0.0116	0.4235	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0206	0.8222	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0206	0.8222	1
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0116	0.4235	0.5134
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0116	0.4235	0.5134
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0116	0.4235	0.5151
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0116	0.4235	0.4627
Treponema pallidum	NADH oxidase	0.0071	0.2258	0.5
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0071	0.2258	0.1962
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0802	0.0943
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0071	0.2258	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0071	0.2258	0.1962
Loa Loa (eye worm)	doublecortin family protein	0.0021	0.003	0.0036
Onchocerca volvulus		0.0116	0.4235	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0206	0.8222	0.8067
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0802	0.0976
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0071	0.2258	0.1962
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0071	0.2258	0.1962
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0071	0.2258	0.1962
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0059	0.1712	0.2054
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0071	0.2258	0.1962
Plasmodium falciparum	glutathione reductase	0.0206	0.8222	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0071	0.2258	0.1962
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0071	0.2258	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0116	0.4235	0.5134
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0071	0.2258	0.272
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0802	0.0976
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0071	0.2258	0.1583
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0059	0.1712	0.2054
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0071	0.2258	0.272
Trypanosoma cruzi	trypanothione reductase, putative	0.0071	0.2258	0.1962
Brugia malayi	beta-lactamase family protein	0.0039	0.0802	0.0976
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0071	0.2258	0.5
Brugia malayi	Thioredoxin reductase	0.0206	0.8222	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0206	0.8222	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.885	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.552	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.497	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.413	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.333	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.246	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.195	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.096	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.04	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.77	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.54	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (binding)	= 0.05 uM	Inhibition of glycogen synthase kinase-3alpha/beta (GSK-3alpha/beta) in porcine brain relative to indirubin	ChEMBL.	14761195
IC50 (binding)	= 0.05 uM	Inhibition of glycogen synthase kinase-3alpha/beta (GSK-3alpha/beta) in porcine brain relative to indirubin	ChEMBL.	14761195
IC50 (binding)	= 0.212 uM	Inhibition of FLT3 by HTRF assay	ChEMBL.	20153646
IC50 (functional)	= 7 uM	Antiproliferative activity against wild type FLT3 expressing human MV411 cells after 72 hrs by WST8 assay	ChEMBL.	20153646
ID50 (functional)	= 60 uM	Antimicrobial activity against Toxoplasma gondii	ChEMBL.	18824607

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20153646

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: CHEMBL367113

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 304661