TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 554.679 | Formula: C33H38N4O4
H donors: 3 H acceptors: 3 LogP: 3.44 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cccc(c1)CNC[C@H]([C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(c1)n(CC)cc2)Cc1ccccc1)O
InChi: 1S/C33H38N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-7,9-12,14,16-17,19-20,28,31,34,38H,3,8,13,15,18,21-22H2,1-2H3,(H,35,40)/t28-,31+/m0/s1
InChiKey: BARAICYUEPEIRD-QCENPCRXSA-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	maltase-glucoamylase, putative	0.0035	0.0791	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.3922	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0608	0.0608
Echinococcus granulosus	bloom syndrome protein	0.0019	0.0388	0.0316
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0059	0.0000000027566
Schistosoma mansoni	cpg binding protein	0.003	0.0648	0.0648
Mycobacterium leprae	Probable 4-diphosphocytidyl-2C-methyl-D-erythritol synthase IspD (2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase) (MEP	0.0212	0.5274	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0013	0.0231	0.1291
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.1403	0.1403
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0231	0.2347
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.0000000027566
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0388	0.2801
Schistosoma mansoni	hypothetical protein	0.0398	1	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.3922	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0791	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0148	0.0079
Loa Loa (eye worm)	RecQ helicase	0.0019	0.0388	0.071
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0791	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Entamoeba histolytica	recQ family helicase, putative	0.0019	0.0388	0.3821
Echinococcus multilocularis	bloom syndrome protein	0.0019	0.0388	0.0316
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0388	0.2801
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0791	1
Onchocerca volvulus		0.0092	0.2225	1
Schistosoma mansoni	DNA helicase recq1	0.0019	0.0388	0.0388
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0019	0.0388	0.071
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0148	0.0148
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.0000000027566
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0608	0.1294
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0791	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0231	0.2347
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0148	0.0145
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0791	0.0722
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0791	0.177
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0013	0.0231	0.1291
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0388	0.0717
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0388	0.1763
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0019	0.0388	0.0316
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0013	0.0231	0.2347
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0059	0.0000000027566
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0019	0.0388	0.0316
Treponema pallidum	hypothetical protein	0.0065	0.1553	1
Brugia malayi	Bloom's syndrome protein homolog	0.0019	0.0388	0.0717
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0013	0.0231	0.2347
Echinococcus granulosus	cpg binding protein	0.003	0.0648	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0231	0.0297
Trichomonas vaginalis	DNA helicase recq1, putative	0.0019	0.0388	0.449
Mycobacterium ulcerans	2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase	0.0212	0.5274	0.5
Plasmodium falciparum	2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, putative	0.0065	0.1553	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0791	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0791	0.0722
Trichomonas vaginalis	DNA helicase recq, putative	0.0019	0.0388	0.449
Schistosoma mansoni	alpha glucosidase	0.0035	0.0791	0.0791
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0791	0.4614
Schistosoma mansoni	cpg binding protein	0.003	0.0648	0.0648
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0148	0.0067
Trichomonas vaginalis	DNA helicase recq, putative	0.0019	0.0388	0.449
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0013	0.0231	0.0304
Schistosoma mansoni	alpha-glucosidase	0.0136	0.3362	0.3362
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.1242	0.7801
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0791	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0148	0.0079
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0791	1
Mycobacterium tuberculosis	4-diphosphocytidyl-2C-methyl-D-erythritol synthase IspD (MEP cytidylyltransferase) (MCT)	0.0146	0.3619	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0231	0.2347
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0791	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0388	0.1763
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0019	0.0388	0.0316
Echinococcus multilocularis	cpg binding protein	0.003	0.0648	0.0578
Echinococcus multilocularis	dnaJ subfamily B	0.0398	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0791	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0791	0.1776
Schistosoma mansoni	alpha-glucosidase	0.0136	0.3362	0.3362
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.0000000027566
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.3922	0.3876
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0791	1
Schistosoma mansoni	blooms syndrome DNA helicase	0.0009	0.0138	0.0138
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0388	0.0717
Onchocerca volvulus		0.0028	0.0608	0.1889
Trypanosoma brucei	glucosidase, putative	0.0035	0.0791	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0013	0.0231	0.1418
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0388	0.373
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0231	0.2347
Schistosoma mansoni	DNA helicase recq5	0.0019	0.0388	0.0388
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0791	1
Toxoplasma gondii	hypothetical protein	0.0065	0.1553	1
Giardia lamblia	Sgs1 DNA helicase, putative	0.0019	0.0388	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0231	0.2347
Wolbachia endosymbiont of Brugia malayi	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	0.0065	0.1553	0.5
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0035	0.0791	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0791	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.0000000027566
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.0000000027566
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0608	0.1288
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.3922	0.3876
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.3922	0.3876
Plasmodium vivax	2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, putative	0.0065	0.1553	1
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0148	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0388	0.071
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0059	0.0000000027566
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0019	0.0388	0.0316
Chlamydia trachomatis	2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase	0.0212	0.5274	0.5
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0013	0.0231	0.2347

Activities

Activity type	Activity value	Assay description	Source	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)	= 0.14 %	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)	= 1.06 %	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)	= 1.98 %	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)	= 4 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 92 %	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)	= 94 %	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)	= 2.08	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -5 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 4 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 92 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 94 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.23	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.58792 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: CHEMBL529838
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 592022