TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.567 | Formula: C27H30N6O
H donors: 3 H acceptors: 4 LogP: 4.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)[C@H](NCc1ccc(cc1)c1nn(c3c1cnc(n3)NC1CCCC1)C)CC2
InChi: 1S/C27H30N6O/c1-33-26-23(16-29-27(31-26)30-20-4-2-3-5-20)25(32-33)19-8-6-17(7-9-19)15-28-24-13-11-18-10-12-21(34)14-22(18)24/h6-10,12,14,16,20,24,28,34H,2-5,11,13,15H2,1H3,(H,29,30,31)/t24-/m1/s1
InChiKey: JWRDBYNHFBCRDF-XMMPIXPASA-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
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0028	0.2905	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0028	0.2905	1
Echinococcus granulosus	slit 2 protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	Notch2	0.0017	0.0056	0.0056
Schistosoma mansoni	cytochrome P450 reductase	0.0028	0.2905	0.2905
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0056
Toxoplasma gondii	EGF family domain-containing protein	0.0017	0.0056	0.5
Echinococcus granulosus	neurogenic locus notch protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Brugia malayi	Blistered cuticle protein 3	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Schistosoma mansoni	notch	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Onchocerca volvulus	Peroxidase homolog	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Onchocerca volvulus	Peroxidasin homolog	0.0053	1	1
Onchocerca volvulus	Dual oxidase homolog	0.0053	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	protein jagged 2	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Schistosoma mansoni	slit	0.0017	0.0056	0.0056
Trypanosoma cruzi	p450 reductase, putative	0.0028	0.2905	0.5
Brugia malayi	GCC2 and GCC3 family protein	0.0017	0.0056	0.0056
Echinococcus granulosus	protein jagged 2	0.0017	0.0056	0.0056
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0017	0.0056	0.0056
Brugia malayi	flavodoxin family protein	0.0028	0.2905	0.2905
Giardia lamblia	Hypothetical protein	0.0024	0.2042	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Loa Loa (eye worm)	notch protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Schistosoma mansoni	laminin gamma-3 chain	0.0017	0.0056	0.0056
Loa Loa (eye worm)	blistered cuticle protein 3	0.0053	1	1
Schistosoma mansoni	septate junction protein	0.0017	0.0056	0.0056
Schistosoma mansoni	cell polarity protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	slit 2 protein	0.0017	0.0056	0.0056
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0028	0.2905	0.2905
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0028	0.2905	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	neurogenic locus protein delta	0.0017	0.0056	0.0056
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0028	0.2905	0.2905
Brugia malayi	EGF-like domain containing protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	animal heme peroxidase	0.0053	1	1
Chlamydia trachomatis	sulfite reductase	0.0017	0	0.5
Brugia malayi	EGF-like domain containing protein	0.0017	0.0056	0.0056
Echinococcus granulosus	neurogenic locus notch protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0028	0.2905	0.2905
Brugia malayi	Cadherin domain containing protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	notch	0.0017	0.0056	0.0056
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0056
Onchocerca volvulus	Chorion peroxidase homolog	0.0053	1	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0017	0.0056	0.0056
Giardia lamblia	Nitric oxide synthase, inducible	0.0024	0.2042	1
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Onchocerca volvulus	Peroxidase homolog	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Trichomonas vaginalis	sulfite reductase, putative	0.0028	0.2905	1
Echinococcus granulosus	neural cadherin	0.0017	0.0056	0.0056
Plasmodium falciparum	nitric oxide synthase, putative	0.0028	0.2905	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Brugia malayi	EGF-like domain containing protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Echinococcus granulosus	peroxidasin	0.0053	1	1
Brugia malayi	notch-like transmembrane receptor	0.0017	0.0056	0.0056
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0056
Onchocerca volvulus		0.0053	1	1
Echinococcus granulosus	delta-like protein 1	0.0017	0.0056	0.0056
Echinococcus multilocularis	neurogenic locus protein delta	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0028	0.2905	0.2905
Schistosoma mansoni	notch	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Schistosoma mansoni	peroxidasin	0.0053	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0053	1	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0028	0.2905	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Echinococcus granulosus	protein jagged 1	0.0017	0.0056	0.0056
Onchocerca volvulus		0.0053	1	1
Brugia malayi	EGF-like domain containing protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0017	0.0056	0.0056
Echinococcus multilocularis	neurogenic locus notch protein	0.0017	0.0056	0.0056
Brugia malayi	Delta serrate ligand family protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	protein jagged 1	0.0017	0.0056	0.0056
Brugia malayi	EGF-like domain containing protein	0.0017	0.0056	0.0056
Onchocerca volvulus	Peroxidasin homolog	0.0053	1	1
Echinococcus multilocularis	neural cadherin	0.0017	0.0056	0.0056
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0028	0.2905	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	protein jagged 1	0.0017	0.0056	0.0056
Brugia malayi	Animal haem peroxidase family protein	0.0053	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0028	0.2905	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Brugia malayi	EGF-like domain containing protein	0.0017	0.0056	0.0056
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0028	0.2905	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	fibropellin Ia	0.0017	0.0056	0.0056
Brugia malayi	FAD binding domain containing protein	0.0028	0.2905	0.2905
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.0056	0.0056
Onchocerca volvulus		0.0053	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0053	1	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0056
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0056
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0028	0.2905	0.2905
Echinococcus granulosus	fibropellin Ia	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0028	0.2905	0.5
Echinococcus granulosus	protein jagged 2	0.0017	0.0056	0.0056
Brugia malayi	Peroxidasin	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0017	0.0056	0.0056
Brugia malayi	Animal haem peroxidase family protein	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0028	0.2905	0.5
Echinococcus multilocularis	peroxidasin	0.0053	1	1
Brugia malayi	EGF-like domain containing protein	0.0017	0.0056	0.0056
Echinococcus granulosus	neurogenic locus protein delta	0.0017	0.0056	0.0056
Echinococcus granulosus	neurogenic locus notch protein 4	0.0017	0.0056	0.0056
Schistosoma mansoni	peroxidasin	0.0053	1	1
Brugia malayi	Cadherin domain containing protein	0.0017	0.0056	0.0056
Brugia malayi	Muscle positioning protein 4	0.0017	0.0056	0.0056
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.0056	0.0056
Schistosoma mansoni	notch	0.0017	0.0056	0.0056
Schistosoma mansoni	notch	0.0017	0.0056	0.0056
Brugia malayi	Animal haem peroxidase family protein	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0056
Schistosoma mansoni	notch	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0056	0.0056
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0028	0.2905	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	1	1
Schistosoma mansoni	notch	0.0017	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2905	0.2905
Echinococcus granulosus	notch	0.0017	0.0056	0.0056
Leishmania major	p450 reductase, putative	0.0028	0.2905	1
Echinococcus granulosus	protein jagged 1	0.0017	0.0056	0.0056

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -1.03 %	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)	= -0.55 %	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)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 0.66 %	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)	= 8 %	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)	= 12 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 97 %	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)	= 7.69	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 0 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 8 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 12 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 97 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 5.95	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 1.11522 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: CHEMBL525524
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 593343