TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.602 | Formula: C30H33N3O2
H donors: 2 H acceptors: 1 LogP: 5.81 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(NC(=O)c1cccc(c1)c1ccc(cc1)OCCN1CCCC1c1cc2c([nH]1)cccc2)C
InChi: 1S/C30H33N3O2/c1-21(2)31-30(34)25-9-5-8-23(19-25)22-12-14-26(15-13-22)35-18-17-33-16-6-11-29(33)28-20-24-7-3-4-10-27(24)32-28/h3-5,7-10,12-15,19-21,29,32H,6,11,16-18H2,1-2H3,(H,31,34)
InChiKey: KNGDNXOHLSHWKG-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
Onchocerca volvulus		0.0029	0.1216	0.2815
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Schistosoma mansoni	chromobox protein	0.0065	0.3687	0.3687
Echinococcus multilocularis	hexokinase	0.0075	0.4318	0.4318
Echinococcus multilocularis	chromobox protein 1	0.0065	0.3687	0.3687
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0089	0.532	0.532
Echinococcus granulosus	hexokinase type 2	0.0075	0.4318	0.4318
Echinococcus granulosus	tar DNA binding protein	0.0059	0.3287	0.3287
Echinococcus multilocularis	peregrin	0.0027	0.1123	0.1123
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0011	0	0.00000000033636
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0356	0.052
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0018	0.0465	0.1076
Trypanosoma brucei	hexokinase	0.0075	0.4318	1
Schistosoma mansoni	hypothetical protein	0.0011	0	0.00000000022981
Echinococcus multilocularis	geminin	0.0159	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0011	0	0.00000000053219
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0277	0.0277
Echinococcus granulosus	bloom syndrome protein	0.002	0.0629	0.0629
Toxoplasma gondii	hexokinase	0.0075	0.4318	1
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Brugia malayi	MH2 domain containing protein	0.0112	0.6832	1
Echinococcus multilocularis	hexokinase	0.0075	0.4318	0.4318
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0011	0	0.0001
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0013	0.0181	0.0418
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.3287	0.3287
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1216	0.1779
Schistosoma mansoni	hypothetical protein	0.0015	0.0277	0.0277
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0277	0.0277
Trichomonas vaginalis	chromobox protein, putative	0.0011	0	0.0001
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.3287	0.3287
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0011	0	0.00000000022981
Brugia malayi	jmjC domain containing protein	0.0089	0.532	0.7787
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2433	0.3561
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.2433	0.3561
Trichomonas vaginalis	chromobox protein, putative	0.0065	0.3687	1
Brugia malayi	hexokinase type II	0.0024	0.0881	0.1289
Schistosoma mansoni	chromobox protein	0.0065	0.3687	0.3687
Echinococcus multilocularis	jumonji domain containing protein	0.0038	0.1846	0.1846
Trypanosoma brucei	hexokinase, putative	0.0075	0.4318	1
Schistosoma mansoni	hypothetical protein	0.0027	0.1123	0.1123
Echinococcus multilocularis	hexokinase type 2	0.0075	0.4318	0.4318
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0	0.0001
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0089	0.532	0.532
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0	0.0001
Trichomonas vaginalis	chromobox protein, putative	0.0011	0	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2716	0.3975
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0	0.0001
Loa Loa (eye worm)	RecQ helicase	0.002	0.0629	0.092
Brugia malayi	Bromodomain containing protein	0.0027	0.1123	0.1644
Echinococcus granulosus	peregrin	0.0027	0.1123	0.1123
Brugia malayi	RNA recognition motif domain containing protein	0.0059	0.3287	0.481
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0	0.0001
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.3287	0.3287
Echinococcus granulosus	GPCR family 2	0.0015	0.0277	0.0277
Echinococcus multilocularis	lysine specific demethylase 5A	0.0033	0.1511	0.1511
Loa Loa (eye worm)	hypothetical protein	0.0037	0.175	0.2561
Toxoplasma gondii	PHD-finger domain-containing protein	0.0027	0.1123	0.2601
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0059	0.3287	0.481
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.1028	0.2789
Loa Loa (eye worm)	transcription factor SMAD2	0.0112	0.6832	1
Entamoeba histolytica	hexokinase 2	0.0075	0.4318	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0277	0.0277
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0011	0	0.0001
Schistosoma mansoni	hypothetical protein	0.0032	0.1435	0.1435
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0277	0.0277
Trichomonas vaginalis	chromobox protein, putative	0.0039	0.1937	0.5255
Loa Loa (eye worm)	TAR-binding protein	0.0059	0.3287	0.481
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.3287	0.3287
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0	0.0001
Echinococcus granulosus	Chromo domain	0.0011	0	0.00000000022981
Toxoplasma gondii	PHD-finger domain-containing protein	0.0027	0.1123	0.2601
Trichomonas vaginalis	chromobox protein, putative	0.0065	0.3687	1
Toxoplasma gondii	chromodomain helicase DNA binding protein CHD1/SWI2/SNF2	0.0011	0	0.00000000053219
Plasmodium falciparum	chromodomain-helicase-DNA-binding protein 1 homolog, putative	0.0011	0	0.00000000053219
Trichomonas vaginalis	chromobox protein, putative	0.0011	0	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1435	0.21
Loa Loa (eye worm)	CHromoDomain protein family member	0.0011	0	0.00000000033636
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.2433	0.3561
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Echinococcus multilocularis	hexokinase	0.0075	0.4318	0.4318
Echinococcus granulosus	hexokinase	0.0075	0.4318	0.4318
Loa Loa (eye worm)	jmjC domain-containing protein	0.0056	0.3087	0.4519
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0011	0	0.00000000022981
Brugia malayi	Hexokinase family protein	0.0023	0.0838	0.1226
Schistosoma mansoni	hexokinase	0.0075	0.4318	0.4318
Brugia malayi	jmjC domain containing protein	0.0033	0.1511	0.2212
Loa Loa (eye worm)	hypothetical protein	0.0011	0	0.00000000033636
Plasmodium falciparum	phd finger protein, putative	0.0027	0.1123	0.2601
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0277	0.0405
Leishmania major	hexokinase, putative	0.0075	0.4318	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0033	0.1511	0.1511
Echinococcus granulosus	chromobox protein 1	0.0065	0.3687	0.3687
Brugia malayi	Hexokinase family protein	0.0047	0.244	0.3572
Echinococcus multilocularis	tar DNA binding protein	0.0059	0.3287	0.3287
Loa Loa (eye worm)	hexokinase	0.0023	0.0838	0.1226
Entamoeba histolytica	hexokinase 1	0.0075	0.4318	1
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.175	0.4746
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0033	0.1511	0.1511
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.175	0.4746
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0011	0	0.00000000022981
Trichomonas vaginalis	DNA helicase recq1, putative	0.002	0.0629	0.1706
Trichomonas vaginalis	Heterochromatin protein, putative	0.0011	0	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0881	0.1289
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0	0.0001
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0011	0	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.1028	0.2789
Echinococcus multilocularis	chromobox protein 1	0.0065	0.3687	0.3687
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0014	0.0192	0.0443
Trichomonas vaginalis	chromobox protein, putative	0.0039	0.1937	0.5255
Echinococcus granulosus	hexokinase	0.0075	0.4318	0.4318
Loa Loa (eye worm)	hexokinase	0.0075	0.4318	0.632
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1123	0.1644
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0011	0	0.00000000022981
Leishmania major	hexokinase, putative	0.0075	0.4318	1
Schistosoma mansoni	hypothetical protein	0.0159	1	1
Brugia malayi	Associated with TFs and helicases family protein	0.0011	0	0.00000000033636
Treponema pallidum	hexokinase (hxk)	0.0075	0.4318	0.5
Trypanosoma cruzi	hexokinase, putative	0.0075	0.4318	1
Loa Loa (eye worm)	hexokinase	0.0047	0.244	0.3572
Plasmodium falciparum	hexokinase	0.0075	0.4318	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2441	0.3573
Plasmodium vivax	hexokinase, putative	0.0075	0.4318	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.1937	0.4486
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0881	0.1289
Giardia lamblia	PHD finger protein 15	0.0027	0.1123	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0277	0.0405
Onchocerca volvulus		0.0075	0.4318	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.2433	0.3561
Loa Loa (eye worm)	heterochromatin protein 1	0.0065	0.3687	0.5396
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0277	0.0405
Trypanosoma brucei	hexokinase	0.0075	0.4318	1
Brugia malayi	CHD4 protein	0.0011	0	0.00000000033636
Brugia malayi	RNA binding protein	0.0059	0.3287	0.481
Loa Loa (eye worm)	hexokinase type II	0.0075	0.4318	0.632
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Loa Loa (eye worm)	hexokinase	0.0075	0.4318	0.632
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0027	0.1123	0.1123
Plasmodium vivax	hypothetical protein, conserved	0.0027	0.1123	0.2601
Loa Loa (eye worm)	PHD-finger family protein	0.0027	0.1123	0.1644
Brugia malayi	PHD-finger family protein	0.0027	0.1123	0.1644
Brugia malayi	chromobox protein homolog 3	0.0037	0.175	0.2561
Loa Loa (eye worm)	MH2 domain-containing protein	0.0112	0.6832	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.1435	0.21
Schistosoma mansoni	hypothetical protein	0.0015	0.0277	0.0277
Echinococcus multilocularis	bloom syndrome protein	0.002	0.0629	0.0629
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.3287	0.3287
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0277	0.0277
Onchocerca volvulus		0.0047	0.244	0.5651
Brugia malayi	Bloom's syndrome protein homolog	0.002	0.0629	0.092
Echinococcus granulosus	lysine specific demethylase 5A	0.0033	0.1511	0.1511
Echinococcus granulosus	jumonji domain containing protein	0.0038	0.1846	0.1846
Echinococcus granulosus	chromobox protein 1	0.0065	0.3687	0.3687
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0277	0.0405
Onchocerca volvulus	Hexokinase homolog	0.0047	0.244	0.5651
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0011	0	0.00000000022981
Schistosoma mansoni	hypothetical protein	0.0159	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.4078	0.4078
Onchocerca volvulus	Alhambra homolog	0.0027	0.1123	0.2601
Echinococcus granulosus	hexokinase	0.0075	0.4318	0.4318
Onchocerca volvulus		0.0075	0.4318	1
Brugia malayi	Hexokinase family protein	0.0075	0.4318	0.632
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0	0.0001
Schistosoma mansoni	blooms syndrome DNA helicase	0.0016	0.0345	0.0345
Schistosoma mansoni	hypothetical protein	0.0015	0.0277	0.0277
Brugia malayi	hexokinase	0.0075	0.4318	0.632
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0011	0	0.00000000022981
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Brugia malayi	TAR-binding protein	0.0059	0.3287	0.481
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0277	0.0277
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0	0.0001
Loa Loa (eye worm)	jmjC domain-containing protein	0.0033	0.1511	0.2212
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0011	0	0.0001
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0027	0.1123	0.1123
Brugia malayi	Heterochromatin protein 1	0.0065	0.3687	0.5396
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0037	0.175	0.4052
Trypanosoma cruzi	hexokinase, putative	0.0075	0.4318	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0011	0	0.0001
Echinococcus granulosus	PHD finger protein rhinoceros	0.0027	0.1123	0.1123
Echinococcus multilocularis	Chromo domain	0.0011	0	0.00000000022981
Onchocerca volvulus		0.0075	0.4318	1
Loa Loa (eye worm)	RNA binding protein	0.0059	0.3287	0.481
Trichomonas vaginalis	hypothetical protein	0.0011	0	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0	0.0001
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.0629	0.1706

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -1.97 %	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)	= 1.77 %	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)	= 3.47 %	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)	= 25 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 34 %	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)	= 100 %	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)	= 1.82	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -2 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 25 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 34 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 100 %	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)	= 0.95841 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: CHEMBL588803
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 595826