TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 270.373 | Formula: C16H22N4
H donors: 2 H acceptors: 2 LogP: 3.85 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1ccc(cc1)c1c(N)nc(nc1CC)N
InChi: 1S/C16H22N4/c1-3-5-6-11-7-9-12(10-8-11)14-13(4-2)19-16(18)20-15(14)17/h7-10H,3-6H2,1-2H3,(H4,17,18,19,20)
InChiKey: IIYIXDYTFYKMFZ-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
Brugia malayi	TAR-binding protein	0.0128	0.0455	0.1147
Schistosoma mansoni	gabp alpha	0.0075	0.0244	0.0193
Mycobacterium tuberculosis	Probable dehydrogenase	0.0088	0.0295	0.2761
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0083	0.0083
Loa Loa (eye worm)	fli-1 protein	0.0229	0.0861	0.0861
Toxoplasma gondii	thioredoxin reductase	0.0039	0.0096	0.2048
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0088	0.0295	0.8428
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0195	0.0195
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.0531	0.0482
Trichomonas vaginalis	set domain proteins, putative	0.0256	0.0972	0.545
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.0098	0.0047
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0071	0.0019
Schistosoma mansoni	ets-related	0.0229	0.0861	0.0814
Mycobacterium tuberculosis	Probable ionic transporter integral membrane protein ChaA	0.0063	0.0195	0.1451
Schistosoma mansoni	thyroid hormone receptor	0.0139	0.0499	0.045
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.0531	0.0482
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0213	0.0796	0.2007
Brugia malayi	Ets-domain containing protein	0.0075	0.0244	0.0615
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0071	0.0019
Brugia malayi	hypothetical protein	0.0039	0.0098	0.0248
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.0455	0.0405
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0083	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0067	0.0211	0.0161
Schistosoma mansoni	potassium-dependent sodium-calcium exchanger 3 4	0.0063	0.0195	0.0144
Plasmodium vivax	thioredoxin reductase, putative	0.0039	0.0096	0.2048
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0195	0.0683
Brugia malayi	Pre-SET motif family protein	0.0032	0.0071	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0071	0.0071
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0195	0.0683
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0039	0.0096	0.0168
Schistosoma mansoni	hypothetical protein	0.0039	0.0098	0.0047
Onchocerca volvulus		0.0256	0.0972	1
Brugia malayi	beta-lactamase	0.0035	0.0083	0.021
Schistosoma mansoni	potassium-dependent sodium-calcium exchanger 3 4	0.0063	0.0195	0.0144
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0066	0.0015
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0083	0.5
Schistosoma mansoni	sodium/calcium exchanger	0.25	1	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0098	0.0335	0.3276
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0147	0.0531	0.0482
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0071	0.0019
Echinococcus multilocularis	sodium:potassium:calcium exchanger 6	0.0063	0.0195	0.0144
Plasmodium vivax	cation/H+ antiporter, putative	0.0063	0.0195	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.02	0.02
Brugia malayi	Thioredoxin reductase	0.0039	0.0096	0.0242
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0441	0.1715	1
Echinococcus multilocularis	tar DNA binding protein	0.0128	0.0455	0.0405
Treponema pallidum	hypothetical protein	0.0063	0.0195	0.5
Brugia malayi	Sodium/calcium exchanger protein	0.1	0.3965	1
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.0455	0.0405
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0071	0.0019
Loa Loa (eye worm)	glutathione reductase	0.0039	0.0096	0.0096
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0083	0.5
Mycobacterium tuberculosis	Probable reductase	0.0088	0.0295	0.2761
Brugia malayi	glutathione reductase	0.0039	0.0096	0.0242
Onchocerca volvulus		0.0035	0.0083	0.0344
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0071	0.0019
Brugia malayi	beta-lactamase family protein	0.0035	0.0083	0.021
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0088	0.0295	0.2761
Plasmodium vivax	glutathione reductase, putative	0.0039	0.0096	0.2048
Trypanosoma brucei	trypanothione reductase	0.0039	0.0096	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0083	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0098	0.0335	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0083	0.0083
Echinococcus granulosus	sodium:potassium:calcium exchanger 6	0.0063	0.0195	0.0144
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.0335	0.3276
Brugia malayi	beta-lactamase family protein	0.0035	0.0083	0.021
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0098	0.0047
Schistosoma mansoni	hypothetical protein	0.0067	0.0211	0.0161
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0147	0.0531	0.1339
Loa Loa (eye worm)	TAR-binding protein	0.0128	0.0455	0.0455
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0098	0.0335	0.3276
Loa Loa (eye worm)	Na/Ca eXchangers family member	0.0063	0.0195	0.0195
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.0455	0.0405
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.0098	0.0047
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0147	0.0531	0.0531
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0147	0.0531	0.0482
Plasmodium falciparum	cation/H+ antiporter	0.0063	0.0195	1
Echinococcus multilocularis	GPCR, family 2	0.0067	0.0211	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0211	0.0211
Loa Loa (eye worm)	RNA binding protein	0.0128	0.0455	0.0455
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0083	0.0032
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0213	0.0796	0.2007
Echinococcus multilocularis	sodium calcium exchanger	0.25	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0083	0.0083
Schistosoma mansoni	hypothetical protein	0.0129	0.0458	0.0408
Schistosoma mansoni	hypothetical protein	0.0067	0.0211	0.0161
Onchocerca volvulus		0.0035	0.0083	0.0344
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0195	0.0683
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0139	0.0499	0.045
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0147	0.0531	0.0482
Mycobacterium ulcerans	lipase LipD	0.0035	0.0083	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0083	0.0032
Brugia malayi	Na/Ca eXchangers family member (ncx-4)	0.0063	0.0195	0.0491
Brugia malayi	RNA binding protein	0.0128	0.0455	0.1147
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0083	0.0032
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0195	0.0195
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0098	0.0047
Schistosoma mansoni	hypothetical protein	0.0067	0.0211	0.0161
Echinococcus granulosus	GA binding protein alpha chain	0.0075	0.0244	0.0193
Schistosoma mansoni	hypothetical protein	0.0067	0.0211	0.0161
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0088	0.0295	0.2761
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.0531	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0213	0.0796	0.0796
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0083	0.0083
Toxoplasma gondii	ABC1 family protein	0.0035	0.0083	0.1005
Schistosoma mansoni	hypothetical protein	0.0145	0.0525	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0083	0.0083
Brugia malayi	MH2 domain containing protein	0.0122	0.0431	0.1087
Loa Loa (eye worm)	solute carrier family 8	0.25	1	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0051	0.0051
Brugia malayi	Fli-1 protein	0.0229	0.0861	0.2172
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0213	0.0796	0.0796
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0071	0.0019
Schistosoma mansoni	hypothetical protein	0.0063	0.0195	0.0144
Echinococcus granulosus	tar DNA binding protein	0.0128	0.0455	0.0405
Entamoeba histolytica	sodium/calcium exchanger protein, putative	0.0063	0.0195	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0128	0.0455	0.0455
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0083	0.0032
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0098	0.0047
Echinococcus granulosus	sodium:potassium:calcium exchanger	0.0063	0.0195	0.0144
Echinococcus multilocularis	sodium:potassium:calcium exchanger	0.0063	0.0195	0.0144
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0067	0.0211	0.0211
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0051	0.013
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0083	0.021
Loa Loa (eye worm)	thioredoxin reductase	0.0039	0.0096	0.0096
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.0431	0.0431
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0071	0.0019
Schistosoma mansoni	thyroid hormone receptor	0.0139	0.0499	0.045
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0049	0.0049
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0441	0.1715	1
Echinococcus granulosus	GPCR family 2	0.0067	0.0211	0.0161
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0051	0.0051
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0147	0.0531	0.0482
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0067	0.0211	0.0161
Brugia malayi	latrophilin 2 splice variant baaae	0.0145	0.0525	0.1325
Brugia malayi	intermediate filament protein	0.0028	0.0051	0.013
Toxoplasma gondii	manganese resistance 1 protein, putative	0.0063	0.0195	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0083	0.1005
Onchocerca volvulus	Sodium\/potassium\/calcium exchanger	0.0063	0.0195	0.1554
Brugia malayi	Ets-domain containing protein	0.0075	0.0244	0.0615
Brugia malayi	Pre-SET motif family protein	0.0225	0.0847	0.2137
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.0431	0.0431
Onchocerca volvulus		0.0035	0.0083	0.0344
Brugia malayi	RNA recognition motif domain containing protein	0.0128	0.0455	0.1147
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0225	0.0847	0.0847
Brugia malayi	Latrophilin receptor protein 2	0.0067	0.0211	0.0533
Schistosoma mansoni	na/ca exchanger	0.0063	0.0195	0.0144
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0088	0.0295	0.2761
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0067	0.0211	0.0161
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0088	0.0295	0.2761
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0129	0.0458	0.0408
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0067	0.0211	0.0161
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0129	0.0458	0.0408
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.0455	0.0405
Brugia malayi	K+-dependent Na+/Ca+ exchanger related-protein	0.0063	0.0195	0.0491
Mycobacterium leprae	Probable ionic transporter integral membrane protein ChaA	0.0063	0.0195	0.443
Trypanosoma cruzi	trypanothione reductase, putative	0.0039	0.0096	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0195	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0525	0.0525
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0067	0.0211	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0051	0.0051
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.0851	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0083	0.0083
Onchocerca volvulus		0.0032	0.0071	0.0209
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.0455	0.0405
Echinococcus multilocularis	GA binding protein alpha chain	0.0075	0.0244	0.0193
Leishmania major	trypanothione reductase	0.0039	0.0096	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.1	0.3965	0.3965
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0075	0.0244	0.0244

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	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)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 8.51 %	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)	= 9.06 %	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)	= 11.48 %	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)	= 63 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 95 %	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)	= 3.65	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -1 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 0 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 63 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 95 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.02	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.95402 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: CHEMBL582771
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 603687