TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 607.247 | Formula: C31H47ClN4O4S
H donors: 4 H acceptors: 4 LogP: 5.85 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCC1(CCCC1)NC[C@H]([C@@H](NC(=O)c1cc(NCC)cc(c1)N1CCCCS1(=O)=O)Cc1ccccc1)O.Cl
InChi: 1S/C31H46N4O4S.ClH/c1-3-14-31(15-8-9-16-31)33-23-29(36)28(19-24-12-6-5-7-13-24)34-30(37)25-20-26(32-4-2)22-27(21-25)35-17-10-11-18-40(35,38)39;/h5-7,12-13,20-22,28-29,32-33,36H,3-4,8-11,14-19,23H2,1-2H3,(H,34,37);1H/t28-,29+;/m0./s1
InChiKey: AZHXUSRQDDRGMU-QBYKQQEBSA-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	glucosylceramidase, putative	0.2872	0.2227	0.5913
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0021	0.001	0.0025
Schistosoma mansoni	cpg binding protein	0.0031	0.0017	0.0013
Schistosoma mansoni	alpha-glucosidase	0.1932	0.1496	0.1735
Trichomonas vaginalis	glucosylceramidase, putative	0.3027	0.2348	0.6233
Trypanosoma brucei	glucosidase, putative	0.069	0.053	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.001	0.0011
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0021	0.001	0.5
Brugia malayi	Alpha-L-fucosidase family protein	1.1057	0.8594	1
Trichomonas vaginalis	glucosylceramidase, putative	0.4378	0.3398	0.9023
Schistosoma mansoni	beta-galactosidase	0.0093	0.0065	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0021	0.001	0.0011
Trichomonas vaginalis	alpha-glucosidase, putative	0.069	0.053	0.1406
Loa Loa (eye worm)	hypothetical protein	0.0021	0.001	0.0011
Echinococcus multilocularis	neutral alpha glucosidase AB	0.069	0.053	0.053
Brugia malayi	TAR-binding protein	0.0065	0.0044	0.004
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0044	0.0051
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.4378	0.3398	0.3947
Giardia lamblia	Tyrosyl-tRNA synthetase	0.0009	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0126	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0065	0.0076
Trichomonas vaginalis	glucosylceramidase, putative	0.2872	0.2227	0.5913
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0021	0.001	0.0004
Echinococcus granulosus	acetylcholinesterase	0.0126	0.0091	0.0091
Schistosoma mansoni	bile acid beta-glucosidase-related	0.0214	0.0159	0.0179
Trichomonas vaginalis	spcc417.12 protein, putative	0.0021	0.001	0.0025
Echinococcus granulosus	dnaJ subfamily B	0.0421	0.032	0.032
Trichomonas vaginalis	glucosylceramidase, putative	0.2872	0.2227	0.5913
Brugia malayi	Carboxylesterase family protein	0.0126	0.0091	0.0095
Trichomonas vaginalis	glucosylceramidase, putative	0.2872	0.2227	0.5913
Trichomonas vaginalis	glucosylceramidase, putative	0.3027	0.2348	0.6233
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0015	1
Echinococcus granulosus	cpg binding protein	0.0031	0.0017	0.0017
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.4378	0.3398	0.3954
Echinococcus multilocularis	lysosomal alpha glucosidase	0.2256	0.1748	0.1748
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0091	0.0106
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0303	0.0229	0.0607
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.0036	0.0683
Echinococcus granulosus	para nitrobenzyl esterase	0.0021	0.001	0.001
Echinococcus multilocularis	non lysosomal glucosylceramidase	0.0214	0.0159	0.0159
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0303	0.0229	0.0607
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0303	0.0229	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0021	0.001	0.0011
Schistosoma mansoni	cpg binding protein	0.0031	0.0017	0.0013
Echinococcus granulosus	carboxylesterase 5A	0.0126	0.0091	0.0091
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.2256	0.1748	0.2034
Echinococcus multilocularis	dnaJ subfamily B	0.0421	0.032	0.032
Trichomonas vaginalis	alpha-glucosidase, putative	0.0303	0.0229	0.0607
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0028	0.0015	1
Brugia malayi	RNA binding protein	0.0065	0.0044	0.004
Brugia malayi	Carboxylesterase family protein	0.0126	0.0091	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0021	0.001	0.0011
Trichomonas vaginalis	glucosylceramidase, putative	0.2872	0.2227	0.5913
Schistosoma mansoni	alpha glucosidase	0.069	0.053	0.061
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.4851	0.3766	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0303	0.0229	0.0607
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.4851	0.3766	1
Trichomonas vaginalis	glucosylceramidase, putative	0.4378	0.3398	0.9023
Trichomonas vaginalis	beta-glucosidase, putative	0.0178	0.0132	0.0349
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0627	0.0481	0.9077
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.069	0.053	0.1406
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0303	0.0229	0.4318
Echinococcus multilocularis	carboxylesterase 5A	0.0126	0.0091	0.0091
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.069	0.053	1
Leishmania major	alpha glucosidase II subunit, putative	0.069	0.053	1
Echinococcus multilocularis	tyrosyl tRNA synthetase	0.0017	0.0006	0.0006
Schistosoma mansoni	bile acid beta-glucosidase-related	0.0214	0.0159	0.0179
Echinococcus multilocularis	acetylcholinesterase	0.0126	0.0091	0.0091
Leishmania major	glycosyl hydrolase-like protein	0.0303	0.0229	0.4318
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0044	0.0044
Echinococcus granulosus	tyrosyl tRNA synthetase	0.0017	0.0006	0.0006
Onchocerca volvulus	Glucosylceramidase homolog	0.2872	0.2227	1
Echinococcus multilocularis	neuroligin	0.0021	0.001	0.001
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0044	0.0044
Trichomonas vaginalis	alpha-glucosidase, putative	0.0303	0.0229	0.0607
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0126	0.0091	0.0099
Echinococcus multilocularis	cpg binding protein	0.0031	0.0017	0.0017
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0044	0.0044
Onchocerca volvulus		0.003	0.0016	0.0029
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0021	0.001	0.001
Trichomonas vaginalis	maltase-glucoamylase, putative	0.069	0.053	0.1406
Echinococcus multilocularis	bile acid beta glucosidase	0.0214	0.0159	0.0159
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0021	0.001	0.001
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0021	0.001	0.0004
Trichomonas vaginalis	glucosylceramidase, putative	0.4378	0.3398	0.9023
Trichomonas vaginalis	alpha-glucosidase, putative	0.069	0.053	0.1406
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.069	0.053	0.0616
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0303	0.0229	0.4318
Loa Loa (eye worm)	acetylcholinesterase 1	0.0126	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0065	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0091	0.0106
Echinococcus multilocularis	acetylcholinesterase	0.0126	0.0091	0.0091
Trichomonas vaginalis	glycoside hydrolases, putative	0.0178	0.0132	0.0349
Echinococcus multilocularis	lysosomal alpha glucosidase	0.2256	0.1748	0.1748
Trichomonas vaginalis	glucosylceramidase, putative	0.4378	0.3398	0.9023
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	1.2865	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0021	0.001	0.0004
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0627	0.0481	0.1276
Trichomonas vaginalis	glucosylceramidase, putative	0.2872	0.2227	0.5913
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0021	0.001	0.5
Loa Loa (eye worm)	carboxylesterase	0.0126	0.0091	0.0106
Echinococcus multilocularis	para nitrobenzyl esterase	0.0021	0.001	0.001
Schistosoma mansoni	cpg binding protein	0.003	0.0016	0.0012
Trypanosoma cruzi	hypothetical protein, conserved	0.069	0.053	1
Loa Loa (eye worm)	alpha-L-fucosidase	1.1057	0.8594	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.2256	0.1748	0.1748
Trichomonas vaginalis	alpha-glucosidase, putative	0.069	0.053	0.1406
Onchocerca volvulus		0.1624	0.1256	0.562
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0105	0.0123
Brugia malayi	CXXC zinc finger family protein	0.003	0.0016	0.0007
Brugia malayi	Glycosyl hydrolases family 31 protein	0.069	0.053	0.0606
Trichomonas vaginalis	glucosylceramidase, putative	0.4378	0.3398	0.9023
Trichomonas vaginalis	alpha-glucosidase, putative	0.0303	0.0229	0.0607
Schistosoma mansoni	alpha-l-fucosidase	1.1057	0.8594	1
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0044	0.0044
Loa Loa (eye worm)	carboxylesterase	0.0021	0.001	0.0011
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0303	0.0229	0.4318
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.069	0.053	1
Trichomonas vaginalis	glucosylceramidase, putative	0.2872	0.2227	0.5913
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0303	0.0229	0.0256
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0044	0.0044
Trichomonas vaginalis	alpha-glucosidase, putative	0.069	0.053	0.1406
Schistosoma mansoni	acetylcholinesterase	0.0021	0.001	0.0004
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0303	0.0229	0.4318
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0044	0.004
Echinococcus granulosus	beta galactosidase	0.0093	0.0065	0.0065
Echinococcus granulosus	neutral alpha glucosidase AB	0.069	0.053	0.053
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0044	0.0044
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0016	0.0018
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.069	0.053	0.1406
Loa Loa (eye worm)	hypothetical protein	0.0303	0.0229	0.0266
Echinococcus granulosus	bile acid beta glucosidase	0.0214	0.0159	0.0159
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.0042	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0021	0.001	0.0011
Trichomonas vaginalis	alpha-glucosidase, putative	0.0303	0.0229	0.0607
Trichomonas vaginalis	alpha-glucosidase, putative	0.069	0.053	0.1406
Mycobacterium ulcerans	alpha-L-fucosidase	1.2865	1	1
Loa Loa (eye worm)	carboxylesterase	0.0021	0.001	0.0011
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0021	0.001	0.001
Echinococcus granulosus	BC026374 protein S09 family	0.0021	0.001	0.001
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0021	0.001	0.5
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0303	0.0229	0.0989
Loa Loa (eye worm)	hypothetical protein	0.0021	0.001	0.0011
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0044	0.0051
Trichomonas vaginalis	glucosylceramidase, putative	0.4378	0.3398	0.9023
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0044	0.0051
Echinococcus multilocularis	beta galactosidase	0.0093	0.0065	0.0065
Schistosoma mansoni	alpha-glucosidase	0.1932	0.1496	0.1735
Echinococcus granulosus	neuroligin	0.0021	0.001	0.001
Schistosoma mansoni	BC026374 protein (S09 family)	0.0021	0.001	0.0004
Schistosoma mansoni	gliotactin	0.0021	0.001	0.0004
Schistosoma mansoni	hypothetical protein	0.0421	0.032	0.0366
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0044	0.0044
Brugia malayi	Glycosyl hydrolases family 31 protein	0.2256	0.1748	0.2025
Echinococcus granulosus	non lysosomal glucosylceramidase	0.0214	0.0159	0.0159
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0021	0.001	0.0004
Trypanosoma cruzi	hypothetical protein, conserved	0.069	0.053	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	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)	= 3.48 %	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)	= 4.97 %	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)	= 5.31 %	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)	= 97 %	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)	= 1.45	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)	= -1 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 97 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 101 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.3	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.50471 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: CHEMBL586292
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 593232