TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.411 | Formula: C21H23NO5
H donors: 1 H acceptors: 3 LogP: 3.58 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCN(Cc1cc(OC)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)OC)CC
InChi: 1S/C21H23NO5/c1-5-22(6-2)11-12-7-14-19(17(8-12)27-4)21(25)18-15(20(14)24)9-13(26-3)10-16(18)23/h7-10,23H,5-6,11H2,1-4H3
InChiKey: JURATYHVINIFAZ-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
Schistosoma mansoni	cell adhesion molecule	0.0073	0.0076	0.0234
Loa Loa (eye worm)	hypothetical protein	0.02	0.0617	0.0715
Loa Loa (eye worm)	glutaminase	0.0265	0.0895	0.104
Echinococcus granulosus	6 phosphofructokinase	0.0109	0.0227	0.0389
Echinococcus granulosus	roundabout 2	0.02	0.0617	0.1328
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0073	0.0076	0.0082
Echinococcus multilocularis	muscleblind protein 1	0.1039	0.4215	0.4177
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0083	0.0115	0.3064
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0115	0.0128
Echinococcus granulosus	survival motor neuron protein 1	0.0273	0.0932	0.2087
Schistosoma mansoni	vesicular amine transporter	0.0126	0.0302	0.0931
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Schistosoma mansoni	hypothetical protein	0.0071	0.0066	0.0203
Brugia malayi	hypothetical protein	0.0273	0.0932	0.1089
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0145	0.0079
Echinococcus granulosus	Immunoglobulin	0.0126	0.0302	0.057
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0073	0.0076	0.0234
Echinococcus multilocularis	geminin	0.0498	0.1897	0.1843
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0145	0.0446
Echinococcus multilocularis	neuroglian	0.0073	0.0076	0.001
Schistosoma mansoni	septate junction protein	0.0073	0.0076	0.0234
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0302	0.0347
Echinococcus granulosus	peroxidasin	0.0073	0.0076	0.0024
Echinococcus multilocularis	roundabout 2	0.0073	0.0076	0.001
Schistosoma mansoni	eyes absent homolog	0.0263	0.0887	0.2733
Loa Loa (eye worm)	hypothetical protein	0.0273	0.0932	0.1083
Brugia malayi	Peroxidasin	0.0073	0.0076	0.0089
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.0145	0.0169
Echinococcus granulosus	muscleblind protein	0.1039	0.4215	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.0452	0.0388
Onchocerca volvulus		0.1873	0.7787	0.9765
Echinococcus granulosus	contactin	0.0073	0.0076	0.0024
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.2052	0.8553	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.0452	0.0388
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0073	0.0076	0.001
Echinococcus multilocularis	muscleblind protein	0.1039	0.4215	0.4177
Schistosoma mansoni	cell adhesion molecule	0.0073	0.0076	0.0234
Schistosoma mansoni	titin	0.0073	0.0076	0.0234
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Entamoeba histolytica	phosphofructokinase, putative	0.0109	0.0227	1
Schistosoma mansoni	roundabout	0.0073	0.0076	0.0234
Loa Loa (eye worm)	phosphofructokinase	0.0109	0.0227	0.0259
Schistosoma mansoni	tyrosine kinase	0.0085	0.0125	0.0385
Echinococcus multilocularis	tumor protein p63	0.039	0.1434	0.1377
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Brugia malayi	MH2 domain containing protein	0.0258	0.0868	0.1015
Echinococcus granulosus	neuroglian	0.0073	0.0076	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0076	0.0082
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0126	0.0302	0.0931
Loa Loa (eye worm)	hypothetical protein	0.02	0.0617	0.0715
Brugia malayi	Prion-like-	0.0073	0.0076	0.0089
Entamoeba histolytica	phosphofructokinase, putative	0.0109	0.0227	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0071	0.0076
Mycobacterium ulcerans	glutaminase	0.0265	0.0895	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Schistosoma mansoni	cell adhesion molecule	0.0167	0.0479	0.1475
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0145	0.0079
Brugia malayi	Muscleblind-like protein	0.1039	0.4215	0.4928
Echinococcus granulosus	geminin	0.0498	0.1897	0.4414
Loa Loa (eye worm)	6-phosphofructokinase	0.0109	0.0227	0.0259
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0355	0.1095
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0106	0.0215	0.0244
Echinococcus granulosus	roundabout 2	0.0073	0.0076	0.0024
Echinococcus multilocularis	neuroglian	0.0159	0.044	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0215	0.0244
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0073	0.0076	0.0082
Brugia malayi	Fibronectin type III domain containing protein	0.0126	0.0302	0.0353
Echinococcus granulosus	tumor protein p63	0.039	0.1434	0.3297
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0302	0.0347
Brugia malayi	hypothetical protein	0.0071	0.0066	0.0077
Echinococcus granulosus	roundabout 2	0.0073	0.0076	0.0024
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Trichomonas vaginalis	glutaminase, putative	0.0265	0.0895	1
Brugia malayi	hypothetical protein	0.0126	0.0302	0.0353
Echinococcus multilocularis	roundabout 2	0.02	0.0617	0.0555
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0126	0.0302	0.0238
Echinococcus multilocularis	Immunoglobulin	0.0126	0.0302	0.0238
Loa Loa (eye worm)	glutaminase 2	0.0265	0.0895	0.104
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0076	0.0082
Schistosoma mansoni	hypothetical protein	0.0498	0.1897	0.5845
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0076	0.0082
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0073	0.0076	0.0024
Onchocerca volvulus		0.0057	0.0006	0.0008
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0109	0.0227	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0145	0.0446
Schistosoma mansoni	neuroglian	0.0073	0.0076	0.0234
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0302	0.0347
Echinococcus granulosus	lachesin	0.0073	0.0076	0.0024
Echinococcus multilocularis	6 phosphofructokinase	0.0109	0.0227	0.0162
Schistosoma mansoni	hypothetical protein	0.0072	0.0071	0.022
Echinococcus multilocularis	hemicentin 1	0.0073	0.0076	0.001
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0145	0.019
Echinococcus multilocularis	roundabout 2	0.0073	0.0076	0.001
Echinococcus multilocularis	hemicentin 1	0.0073	0.0076	0.001
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0073	0.0076	0.0234
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.0145	0.0162
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0161	0.0452	0.0528
Schistosoma mansoni	cell adhesion molecule	0.0073	0.0076	0.0234
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.0813	0.3246	0.7664
Echinococcus granulosus	neuroglian	0.0159	0.044	0.0903
Echinococcus granulosus	defective proboscis extension response	0.0126	0.0302	0.057
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0083	0.0115	0.3064
Schistosoma mansoni	hypothetical protein	0.0498	0.1897	0.5845
Echinococcus granulosus	hemicentin 1	0.0073	0.0076	0.0024
Echinococcus multilocularis	tyrosine protein kinase otk	0.0073	0.0076	0.001
Schistosoma mansoni	cellular tumor antigen P53	0.0057	0.0006	0.0019
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.0813	0.3246	1
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0066	0.0203
Schistosoma mansoni	septate junction protein	0.0073	0.0076	0.0234
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0109	0.0227	0.5
Schistosoma mansoni	nephrin	0.0159	0.044	0.1357
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0073	0.0076	0.001
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0073	0.0076	0.0095
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0109	0.0227	0.5
Leishmania major	ATP-dependent phosphofructokinase	0.0109	0.0227	0.5
Loa Loa (eye worm)	hypothetical protein	0.1039	0.4215	0.4924
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0167	0.0479	0.0995
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0109	0.0227	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.2052	0.8553	1
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0109	0.0227	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0073	0.0076	0.001
Echinococcus multilocularis	survival motor neuron protein 1	0.0273	0.0932	0.0872
Echinococcus granulosus	lysosomal alpha glucosidase	0.0161	0.0452	0.093
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0073	0.0076	0.001
Loa Loa (eye worm)	MH2 domain-containing protein	0.0258	0.0868	0.1008
Echinococcus multilocularis	Immunoglobulin	0.0126	0.0302	0.0238
Brugia malayi	phosphofructokinase	0.0109	0.0227	0.0266
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0145	0.019
Brugia malayi	6-phosphofructokinase	0.0109	0.0227	0.0266
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0126	0.0302	0.0353
Entamoeba histolytica	phosphofructokinase, putative	0.0109	0.0227	1
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.0813	0.3246	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0263	0.0887	0.1031
Echinococcus granulosus	twitchin	0.0159	0.044	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0076	0.0082
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0073	0.0076	0.0082
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0073	0.0076	0.0082
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0071	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0302	0.0347
Brugia malayi	glutaminase DH11.1	0.0265	0.0895	0.1046
Onchocerca volvulus		0.0093	0.0161	0.0201
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0106	0.0215	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0076	0.0082
Echinococcus multilocularis	peroxidasin	0.0073	0.0076	0.001
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0355	0.1095
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0479	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0263	0.0887	0.1031
Loa Loa (eye worm)	hypothetical protein	0.0813	0.3246	0.379
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0302	0.0347
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0145	0.0446
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0126	0.0302	0.0931
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0073	0.0076	0.001
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0076	0.0082
Loa Loa (eye worm)	6-phosphofructokinase	0.0109	0.0227	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0076	0.0082
Schistosoma mansoni	nephrin	0.0073	0.0076	0.0234
Schistosoma mansoni	6-phosphofructokinase	0.0109	0.0227	0.07
Brugia malayi	UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II	0.0813	0.3246	0.3795
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0073	0.0076	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0302	0.0347
Brugia malayi	hypothetical protein	0.0263	0.0887	0.1037
Onchocerca volvulus	Tyrosine kinase homolog	0.1917	0.7974	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0161	0.0452	0.0521
Loa Loa (eye worm)	transcription factor SMAD2	0.0258	0.0868	0.1008
Brugia malayi	6-phosphofructokinase	0.0109	0.0227	0.0266
Echinococcus multilocularis	lachesin	0.0073	0.0076	0.001
Schistosoma mansoni	6-phosphofructokinase	0.0109	0.0227	0.07
Loa Loa (eye worm)	hypothetical protein	0.1039	0.4215	0.4924
Schistosoma mansoni	glutaminase	0.0265	0.0895	0.2757
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0076	0.0082
Echinococcus granulosus	tyrosine protein kinase otk	0.0073	0.0076	0.0024
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0106	0.0215	0.0251

Activities

Activity type	Activity value	Assay description	Source	Reference
ID50 (functional)	= 0.0000067 M	Inhibitory activity against human acute promyelocytic leukemia cells(HL-60) cell growth on 72 hr of exposure of the compound.	ChEMBL.	2738893
ID50 (functional)	= 0.0000067 M	Inhibitory activity against human acute promyelocytic leukemia cells(HL-60) cell growth on 72 hr of exposure of the compound.	ChEMBL.	2738893
ID50 (functional)	= 0.0000069 M	Inhibitory activity against murine L1210 leukemic cell growth	ChEMBL.	2738893
ID50 (functional)	= 0.0000069 M	Inhibitory activity against murine L1210 leukemic cell growth	ChEMBL.	2738893
ID50 (functional)	= 0.00018 M	Inhibitory activity against [3H]-TdR incorporation into DNA in HL-60 cells during the initial 30-min period .	ChEMBL.	2738893
Ratio (functional)	= 26.9	Ratio for human acute promyelocytic leukemia cells(HL-60) cell growth inhibition and [3H]-TdR incorporation into DNA in HL-60 cells	ChEMBL.	2738893

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

No external resources registered for this compound

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 57592