TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.581 | Formula: C28H33N3O2
H donors: 1 H acceptors: 1 LogP: 5.09 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CCN(CC1)C(c1ccc(cc1)C)C(=O)NCc1ccc(cc1)C
InChi: 1S/C28H33N3O2/c1-21-8-12-23(13-9-21)20-29-28(32)27(24-14-10-22(2)11-15-24)31-18-16-30(17-19-31)25-6-4-5-7-26(25)33-3/h4-15,27H,16-20H2,1-3H3,(H,29,32)
InChiKey: QZUIJFHJDPKUOG-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
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0089	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.066	0.066
Echinococcus granulosus	tar DNA binding protein	0.0064	0.066	0.0619
Toxoplasma gondii	histone lysine methyltransferase SET1	0.016	0.1874	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0135	0.1551	0.1513
Schistosoma mansoni	hypothetical protein	0.0332	0.4053	0.4053
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0408	0.0868
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0451	0.0451
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0062	0.0637	0.0595
Schistosoma mansoni	cpg binding protein	0.0089	0.0978	0.0978
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Loa Loa (eye worm)	hypothetical protein	0.0244	0.2933	0.6904
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.0241	0.5406
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0089	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0197	0.2345	0.5498
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0045	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.066	0.1472
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0021	0.0112	0.0112
Schistosoma mansoni	hypothetical protein	0.0801	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0062	0.0637	0.1416
Loa Loa (eye worm)	hypothetical protein	0.0346	0.4229	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0197	0.2345	0.5498
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.066	0.1472
Leishmania major	DNA polymerase eta, putative	0.0044	0.0408	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0021	0.0112	0.0068
Brugia malayi	hypothetical protein	0.0234	0.2812	0.6613
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0234	0.2812	0.2779
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0088	0.0044
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0.0045	0.5
Schistosoma mansoni	hypothetical protein	0.0062	0.0637	0.0637
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.066	0.066
Loa Loa (eye worm)	histone methyltransferase	0.0026	0.0178	0.0318
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0062	0.0637	0.0595
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0088	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0088	0.0105
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.0408	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0089	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0088	0.1904
Trichomonas vaginalis	helicase, putative	0.0019	0.0089	1
Brugia malayi	RNA binding protein	0.0064	0.066	0.1472
Brugia malayi	TAR-binding protein	0.0064	0.066	0.1472
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Brugia malayi	F/Y-rich N-terminus family protein	0.0026	0.0173	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1554	0.3608
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0088	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0408	0.0868
Schistosoma mansoni	cpg binding protein	0.0089	0.0978	0.0978
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0088	0.0044
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0021	0.0112	0.0068
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.066	0.066
Echinococcus granulosus	neuropeptide s receptor	0.0462	0.5703	0.5683
Echinococcus granulosus	geminin	0.0332	0.4053	0.4026
Brugia malayi	Latrophilin receptor protein 2	0.0062	0.0637	0.1416
Brugia malayi	CXXC zinc finger family protein	0.0084	0.0917	0.2085
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0088	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0062	0.0637	0.1416
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0084	0.0917	0.2085
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0026	0.0178	0.0134
Echinococcus multilocularis	dna polymerase eta	0.0044	0.0408	0.0365
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0088	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0019	0.0089	1
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.066	0.1472
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0135	0.1551	0.1551
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0088	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0346	0.4229	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0045	0.0045
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0088	0.0088
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0088	0.0044
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0135	0.1551	0.3601
Leishmania major	DNA polymerase eta, putative	0.0031	0.0241	0.5406
Echinococcus multilocularis	GPCR, family 2	0.0062	0.0637	0.0595
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.0241	0.1073
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0088	0.0105
Echinococcus granulosus	GPCR family 2	0.0062	0.0637	0.0595
Echinococcus granulosus	dna polymerase eta	0.0044	0.0408	0.0365
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Schistosoma mansoni	hypothetical protein	0.0135	0.1554	0.1554
Schistosoma mansoni	hypothetical protein	0.0332	0.4053	0.4053
Onchocerca volvulus		0.0084	0.0917	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0088	0.5
Loa Loa (eye worm)	hypothetical protein	0.0234	0.2812	0.6613
Brugia malayi	latrophilin 2 splice variant baaae	0.0135	0.1554	0.3608
Echinococcus multilocularis	neuropeptide receptor A26	0.0462	0.5703	0.5683
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Echinococcus granulosus	neuropeptide receptor A26	0.0462	0.5703	0.5683
Schistosoma mansoni	hypothetical protein	0.0062	0.0637	0.0637
Schistosoma mansoni	hypothetical protein	0.0062	0.0637	0.0637
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.066	0.066
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Echinococcus granulosus	survival motor neuron protein 1	0.0234	0.2812	0.2779
Schistosoma mansoni	cpg binding protein	0.0084	0.0917	0.0917
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.066	0.066
Loa Loa (eye worm)	RNA binding protein	0.0064	0.066	0.1472
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0089	1
Echinococcus multilocularis	neuropeptide s receptor	0.0462	0.5703	0.5683
Schistosoma mansoni	DNA polymerase eta	0.0044	0.0408	0.0408
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0026	0.0178	0.0134
Brugia malayi	photoreceptor-specific nuclear receptor	0.0244	0.2933	0.6904
Echinococcus multilocularis	geminin	0.0332	0.4053	0.4026
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0135	0.1551	0.1551
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.0408	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0135	0.1551	0.1513
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0179	0.2117	0.2117
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0135	0.1551	0.1513
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0045	0.0791
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0021	0.0112	0.0068
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0088	0.1208
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0211	0.2521	0.2487
Echinococcus granulosus	cpg binding protein	0.0089	0.0978	0.0937
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0088	0.0088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0135	0.1551	0.1551
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0088	0.1904
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Echinococcus multilocularis	cpg binding protein	0.0089	0.0978	0.0937
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0211	0.2521	0.2487
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Echinococcus multilocularis	dnaJ subfamily B	0.0801	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0019	0.0089	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0088	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0089	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0088	0.1208
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0089	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.066	0.0619
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0088	0.1904
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0135	0.1551	0.1513
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0088	0.1208
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0135	0.1551	0.3601
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0088	0.1208
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0021	0.0112	0.0068
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0451	0.0972
Schistosoma mansoni	hypothetical protein	0.0048	0.0451	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0637	0.1416
Schistosoma mansoni	hypothetical protein	0.0062	0.0637	0.0637
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0088	0.1904
Trypanosoma brucei	unspecified product	0.0019	0.0088	0.1904
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0089	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0045	0.0791
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0088	0.1208
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0088	0.0044

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -2.75 %	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)	= -0.68 %	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)	= -0.64 %	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)	= 6 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. 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)	= 79 %	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)	= 92 %	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)	= 2.07	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 6 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 12 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 79 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 92 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.03	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.93248 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: CHEMBL534808
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 597070