TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 700.859 | Formula: C38H56N2O10
H donors: 1 H acceptors: 4 LogP: 5.97 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@H]1C[C@H]2O[C@H](C[C@@H](C2)OC(=O)/C=C\CCc2coc(n2)/C=C\CNC(=O)OC)CC(=O)O[C@H](C[C@H]2O[C@H](C1)[C@@H](C)CC2)/C=C/CC(C)C
InChi: 1S/C38H56N2O10/c1-25(2)10-8-12-28-18-29-16-15-26(3)34(48-29)22-30(44-4)19-31-20-32(21-33(47-31)23-37(42)49-28)50-36(41)14-7-6-11-27-24-46-35(40-27)13-9-17-39-38(43)45-5/h7-9,12-14,24-26,28-34H,6,10-11,15-23H2,1-5H3,(H,39,43)/b12-8+,13-9-,14-7-/t26-,28-,29-,30-,31+,32+,33+,34+/m0/s1
InChiKey: ZZQYLRUTULGFDB-NLVTXAACSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	sucrase-isomaltase, putative	0.0039	0	0.5
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0055	0.0258	0.0388
Loa Loa (eye worm)	RNA binding protein	0.0255	0.3508	0.3508
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.004	0.0017	0.0025
Schistosoma mansoni	hypothetical protein	0.0056	0.0267	0.0403
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0655	1	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0124	0.1379	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0063	0.0381	0.0575
Brugia malayi	mbt repeat family protein	0.0055	0.0258	0.0258
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0255	0.3508	0.3508
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0063	0.0381	0.1087
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0	0.5
Schistosoma mansoni	sex comb on midleg homolog	0.0055	0.0258	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0266	0.3682	0.3682
Loa Loa (eye worm)	hypothetical protein	0.0197	0.2566	0.2566
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2728	0.2728
Echinococcus granulosus	tar DNA binding protein	0.0255	0.3508	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0124	0.1379	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0039	0	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0124	0.1379	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0	0.5
Echinococcus granulosus	smad	0.004	0.0017	0.0047
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.3508	0.5287
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0055	0.0258	0.1972
Loa Loa (eye worm)	hypothetical protein	0.0447	0.6634	0.6634
Echinococcus multilocularis	tar DNA binding protein	0.0255	0.3508	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0207	0.2728	0.2728
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0063	0.0381	0.1087
Brugia malayi	hypothetical protein	0.0124	0.1379	0.1379
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0381	0.0381
Schistosoma mansoni	smad1 5 8 and	0.004	0.0017	0.0025
Schistosoma mansoni	smad	0.004	0.0017	0.0025
Echinococcus multilocularis	smad	0.004	0.0017	0.0047
Schistosoma mansoni	aryl hydrocarbon receptor	0.0059	0.0317	0.0479
Brugia malayi	MH2 domain containing protein	0.004	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0655	1	1
Leishmania major	hypothetical protein, conserved	0.0124	0.1379	1
Echinococcus multilocularis	Smad4	0.004	0.0017	0.0047
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0056	0.0267	0.0762
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0655	1	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0056	0.0267	0.0762
Schistosoma mansoni	hypothetical protein	0.0207	0.2728	0.4113
Schistosoma mansoni	hypothetical protein	0.0207	0.2728	0.4113
Trypanosoma cruzi	PAB1-binding protein , putative	0.0124	0.1379	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.004	0.0017	0.0047
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0079	0.065	0.065
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.3508	0.5287
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0079	0.065	0.1854
Schistosoma mansoni	alpha-glucosidase	0.0152	0.1835	0.2765
Echinococcus granulosus	TGF beta signal transducer SmadC	0.004	0.0017	0.0047
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0177	0.2235	0.6371
Brugia malayi	MH1 domain containing protein	0.004	0.0017	0.0017
Brugia malayi	MH2 domain containing protein	0.0591	0.896	0.896
Mycobacterium ulcerans	putative regulatory protein	0.0043	0.0069	0.5
Schistosoma mansoni	hypothetical protein	0.0335	0.4803	0.7239
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0079	0.065	0.4715
Brugia malayi	TAR-binding protein	0.0255	0.3508	0.3508
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0207	0.2728	0.7779
Schistosoma mansoni	single-minded	0.0059	0.0317	0.0479
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0079	0.065	0.1854
Echinococcus granulosus	single minded 2	0.0043	0.0069	0.0198
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0079	0.065	0.4715
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0177	0.2235	0.2235
Brugia malayi	MH2 domain containing protein	0.004	0.0017	0.0017
Brugia malayi	Isocitrate dehydrogenase	0.0079	0.065	0.065
Onchocerca volvulus		0.0055	0.0258	0.1972
Brugia malayi	bHLH-PAS transcription factor	0.0043	0.0069	0.0069
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0079	0.065	0.098
Trypanosoma brucei	PAB1-binding protein , putative	0.0124	0.1379	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0079	0.065	0.4715
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.3508	0.5287
Schistosoma mansoni	Smad4	0.004	0.0017	0.0025
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0217	0.2889	0.8236
Brugia malayi	Cytochrome P450 family protein	0.0098	0.0953	0.0953
Echinococcus granulosus	polycomb protein SCMH1	0.0055	0.0258	0.0734
Schistosoma mansoni	hypothetical protein	0.0207	0.2728	0.4113
Brugia malayi	MH1 domain containing protein	0.004	0.0017	0.0017
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0079	0.065	0.4715
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0217	0.2889	0.8236
Schistosoma mansoni	alpha-glucosidase	0.0152	0.1835	0.2765
Loa Loa (eye worm)	Smad1	0.004	0.0017	0.0017
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0063	0.0381	0.1087
Schistosoma mansoni	hypothetical protein	0.0447	0.6634	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0207	0.2728	0.7779
Echinococcus granulosus	Smad4	0.004	0.0017	0.0047
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.3508	0.5287
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0207	0.2728	0.7779
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0039	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.3508	0.5287
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0055	0.0258	0.0734
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0039	0	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0079	0.065	0.1854
Plasmodium falciparum	ataxin-2 like protein, putative	0.0124	0.1379	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0079	0.065	0.1854
Echinococcus multilocularis	mothers against decapentaplegic 5	0.004	0.0017	0.0047
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0207	0.2728	0.2728
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0182	0.2318	0.2318
Brugia malayi	PAS domain containing protein	0.0059	0.0317	0.0317
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0063	0.0381	0.0381
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0039	0	0.5
Echinococcus granulosus	SAM and MBT domain containing protein	0.0055	0.0258	0.0734
Brugia malayi	hypothetical protein	0.0197	0.2566	0.2566
Schistosoma mansoni	smad1 5 8 and	0.004	0.0017	0.0025
Echinococcus multilocularis	polycomb protein SCMH1	0.0055	0.0258	0.0734
Loa Loa (eye worm)	MBCTL1	0.0063	0.0381	0.0381
Loa Loa (eye worm)	transcription factor SMAD2	0.0591	0.896	0.896
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0039	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0255	0.3508	0.3508
Echinococcus multilocularis	transfer RNA-Lys	0.0043	0.0069	0.0198
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0177	0.2235	0.2235
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0	0.5
Loa Loa (eye worm)	mbt repeat family protein	0.0055	0.0258	0.0258
Brugia malayi	RNA binding protein	0.0255	0.3508	0.3508
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1379	0.1379
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0258	0.0258
Onchocerca volvulus		0.0102	0.1024	1
Brugia malayi	Latrophilin receptor protein 2	0.0207	0.2728	0.2728
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.004	0.0017	0.0047
Echinococcus multilocularis	isocitrate dehydrogenase	0.0079	0.065	0.1854
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0177	0.2235	0.6371
Schistosoma mansoni	smad1 5 8 and	0.004	0.0017	0.0025
Echinococcus granulosus	histone acetyltransferase MYST2	0.0063	0.0381	0.1087
Loa Loa (eye worm)	MH1 domain-containing protein	0.004	0.0017	0.0017
Brugia malayi	mbt repeat family protein	0.0055	0.0258	0.0258
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0207	0.2728	0.7779
Brugia malayi	isocitrate dehydrogenase	0.0079	0.065	0.065
Brugia malayi	hypothetical protein	0.008	0.0664	0.0664
Echinococcus granulosus	lysosomal alpha glucosidase	0.0177	0.2235	0.6371
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0079	0.065	0.4715
Brugia malayi	hypoxia-induced factor 1	0.0182	0.2318	0.2318
Schistosoma mansoni	sex comb on midleg homolog	0.0055	0.0258	0.0388
Loa Loa (eye worm)	MH2 domain-containing protein	0.004	0.0017	0.0017
Echinococcus granulosus	GPCR family 2	0.0207	0.2728	0.7779
Brugia malayi	photoreceptor-specific nuclear receptor	0.0266	0.3682	0.3682
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0098	0.0953	0.0953
Plasmodium vivax	ataxin-2 like protein, putative	0.0124	0.1379	1
Echinococcus multilocularis	GPCR, family 2	0.0207	0.2728	0.7779
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0079	0.065	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0079	0.065	0.4715
Schistosoma mansoni	hypothetical protein	0.0207	0.2728	0.4113
Loa Loa (eye worm)	TAR-binding protein	0.0255	0.3508	0.3508
Brugia malayi	Smad1	0.004	0.0017	0.0017
Loa Loa (eye worm)	MH2 domain-containing protein	0.0591	0.896	0.896
Toxoplasma gondii	isocitrate dehydrogenase	0.0079	0.065	0.4715
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0079	0.065	0.1854
Brugia malayi	latrophilin 2 splice variant baaae	0.0447	0.6634	0.6634

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 8 %	Induction of cell cycle arrest in human HCT116 assessed as accumulation at G2/M-phase at 10 uM after 24 hrs by FACS analysis	ChEMBL.	18516048
Activity (functional)	= 17 %	Induction of cell cycle arrest in human HCT116 assessed as accumulation at S-phase at 10 uM after 24 hrs by FACS analysis	ChEMBL.	18516048
Activity (functional)	= 71 %	Induction of cell cycle arrest in human HCT116 assessed as accumulation at G1-phase at 10 uM after 24 hrs by FACS analysis	ChEMBL.	18516048
GI50 (functional)	= 0.28 uM	Cytotoxicity against human MCF7 cells	ChEMBL.	18516048
GI50 (functional)	= 0.28 uM	Cytotoxicity against human PC3 cells	ChEMBL.	18516048
GI50 (functional)	= 0.28 uM	Cytotoxicity against human 786-0 cells	ChEMBL.	18516048
GI50 (functional)	= 0.28 uM	Cytotoxicity against human OVCAR8 cells	ChEMBL.	18516048
GI50 (functional)	= 0.28 uM	Cytotoxicity against human M14 cells	ChEMBL.	18516048
GI50 (functional)	= 0.28 uM	Cytotoxicity against human K562 cells	ChEMBL.	18516048
GI50 (functional)	= 0.28 uM	Cytotoxicity against human NCI-H226 cells	ChEMBL.	18516048
GI50 (functional)	= 0.28 uM	Cytotoxicity against human SF268 cells	ChEMBL.	18516048
GI50 (functional)	= 0.67 uM	Cytotoxicity against human NCI/ADR-RES cells	ChEMBL.	18516048
GI50 (functional)	= 0.67 uM	Cytotoxicity against human DU145 cells	ChEMBL.	18516048
GI50 (functional)	= 0.67 uM	Cytotoxicity against human Caki1 cells	ChEMBL.	18516048
GI50 (functional)	= 0.67 uM	Cytotoxicity against human SKOV3 cells	ChEMBL.	18516048
GI50 (functional)	= 0.67 uM	Cytotoxicity against human A549 cells	ChEMBL.	18516048
GI50 (functional)	= 0.67 uM	Cytotoxicity against human HCT116 cells	ChEMBL.	18516048
GI50 (functional)	= 0.67 uM	Cytotoxicity against human MALME-3M cells	ChEMBL.	18516048
GI50 (functional)	= 0.67 uM	Cytotoxicity against human SK-MEL-5 at 100 uM	ChEMBL.	18516048

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: CHEMBL1222318

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1175293