TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.496 | Formula: C27H24FN3O3
H donors: 1 H acceptors: 2 LogP: 4.76 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1nc(c2c1NC(=O)CC2c1ccccc1OCc1ccccc1F)C
InChi: 1S/C27H24FN3O3/c1-17-26-22(21-8-4-6-10-24(21)34-16-18-7-3-5-9-23(18)28)15-25(32)29-27(26)31(30-17)19-11-13-20(33-2)14-12-19/h3-14,22H,15-16H2,1-2H3,(H,29,32)
InChiKey: YOGFZDKWEKTKOG-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Echinococcus multilocularis	lysine specific demethylase 5A	0.0061	0.1883	0.2006
Brugia malayi	jmjC domain containing protein	0.0061	0.1883	0.2554
Trypanosoma brucei	prostaglandin f synthase	0.0187	0.7374	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0187	0.7374	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Entamoeba histolytica	aldose reductase, putative	0.0187	0.7374	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0187	0.7374	1
Echinococcus multilocularis	aldo keto reductase	0.0187	0.7374	0.7855
Entamoeba histolytica	aldose reductase, putative	0.0187	0.7374	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3546	0.481
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.1883	0.1883
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0187	0.7374	1
Schistosoma mansoni	aldo-keto reductase	0.0187	0.7374	0.7374
Loa Loa (eye worm)	oxidoreductase	0.0187	0.7374	1
Plasmodium falciparum	aldehyde reductase, putative	0.0054	0.1586	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Echinococcus granulosus	voltage gated potassium channel subunit	0.0054	0.1586	0.169
Loa Loa (eye worm)	oxidoreductase	0.0187	0.7374	1
Brugia malayi	jmjC domain containing protein	0.0061	0.1883	0.2554
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.1883	0.2554
Onchocerca volvulus		0.0099	0.3546	0.481
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Trypanosoma cruzi	aldo-keto reductase	0.0187	0.7374	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Brugia malayi	NADH-dependent xylose reductase	0.0054	0.1586	0.2151
Mycobacterium leprae	Conserved hypothetical protein	0.0133	0.5014	0.5922
Echinococcus multilocularis	cdgsh iron sulfur domain containing protein	0.0233	0.9387	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0054	0.1586	0.5
Onchocerca volvulus		0.0187	0.7374	1
Onchocerca volvulus		0.0054	0.1586	0.2151
Brugia malayi	Uncharacterized hematopoietic stem/progenitor cells protein MDS029	0.0099	0.3546	0.481
Schistosoma mansoni	hypothetical protein	0.0247	1	1
Leishmania major	prostaglandin f synthase, putative	0.0187	0.7374	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0054	0.1586	0.169
Giardia lamblia	Aldose reductase	0.0187	0.7374	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0061	0.1883	0.1883
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Onchocerca volvulus		0.0187	0.7374	1
Brugia malayi	Muscleblind-like protein	0.0151	0.5811	0.788
Trypanosoma cruzi	aldo/keto reductase, putative	0.0187	0.7374	1
Loa Loa (eye worm)	hypothetical protein	0.0151	0.5811	0.788
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.1883	0.1883
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0187	0.7374	1
Echinococcus multilocularis	aldo keto reductase	0.0187	0.7374	0.7855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Loa Loa (eye worm)	oxidoreductase	0.0187	0.7374	1
Echinococcus granulosus	aldo keto reductase	0.0187	0.7374	0.7855
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.3188	0.3396
Giardia lamblia	Aldose reductase	0.0187	0.7374	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.3188	0.3396
Schistosoma mansoni	aldo-keto reductase	0.0187	0.7374	0.7374
Echinococcus granulosus	cdgsh iron sulfur domain containing protein	0.0233	0.9387	1
Echinococcus multilocularis	muscleblind protein 1	0.0151	0.5811	0.619
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3188	0.3188
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Echinococcus granulosus	aldo keto reductase	0.0187	0.7374	0.7855
Onchocerca volvulus		0.0187	0.7374	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Echinococcus granulosus	hypothetical protein	0.0187	0.7374	0.7855
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Schistosoma mansoni	potassium channel beta	0.0054	0.1586	0.1586
Echinococcus granulosus	aldo keto reductase	0.0187	0.7374	0.7855
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Onchocerca volvulus		0.0187	0.7374	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0187	0.7374	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.7374	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.3188	0.4323
Mycobacterium tuberculosis	Probable oxidoreductase	0.0187	0.7374	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0187	0.7374	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0187	0.7374	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.3188	0.3396
Trichomonas vaginalis	aldo/keto reductase, putative	0.0187	0.7374	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.3188	0.3396
Trypanosoma brucei	aldo-keto reductase, putative	0.0187	0.7374	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0054	0.1586	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Mycobacterium ulcerans	oxidoreductase	0.0187	0.7374	1
Echinococcus multilocularis	aldo keto reductase	0.0187	0.7374	0.7855
Echinococcus multilocularis	muscleblind protein	0.0151	0.5811	0.619
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0054	0.1586	0.2151
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.3188	0.4323
Loa Loa (eye worm)	oxidoreductase	0.0187	0.7374	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0187	0.7374	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0187	0.7374	0.7855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0061	0.1883	0.2006
Echinococcus multilocularis	aldo keto reductase	0.0187	0.7374	0.7855
Loa Loa (eye worm)	hypothetical protein	0.0151	0.5811	0.788
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Plasmodium vivax	aldehyde reductase, putative	0.0054	0.1586	0.5
Onchocerca volvulus		0.0187	0.7374	1
Loa Loa (eye worm)	oxidoreductase	0.0187	0.7374	1
Echinococcus granulosus	aldehyde reductase	0.0133	0.5014	0.5341
Echinococcus multilocularis	aldehyde reductase	0.0133	0.5014	0.5341
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0061	0.1883	0.2006
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Echinococcus granulosus	lysine specific demethylase 5A	0.0061	0.1883	0.2006
Trichomonas vaginalis	aldo-keto reductase, putative	0.0187	0.7374	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0054	0.1586	0.2151
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3188	0.3188
Entamoeba histolytica	aldose reductase, putative	0.0187	0.7374	1
Leishmania major	aldo-keto reductase-like protein	0.0187	0.7374	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0187	0.7374	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0187	0.7374	1
Schistosoma mansoni	pol-related	0.0187	0.7374	0.7374
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3188	0.3188
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Toxoplasma gondii	aldose reductase, putative	0.0187	0.7374	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0054	0.1586	0.169
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0187	0.7374	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0187	0.7374	0.7855
Onchocerca volvulus		0.0187	0.7374	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0187	0.7374	1
Echinococcus granulosus	muscleblind protein	0.0151	0.5811	0.619

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 4 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 9.27 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 11.41 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 11.73 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 38 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 70 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 93 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 5.17	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 4 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 38 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 70 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 93 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.05	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.90093 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL547086
Search by GSK

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 598602