TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 960.164 | Formula: C55H69N5O10
H donors: 6 H acceptors: 7 LogP: 6.07 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: CCOC(=O)[C@H](NC(=O)[C@@]1(O)[C@@H](O)[C@@]2(CC)C=CCN3[C@H]2[C@@]2([C@@]1(C)N(C)c1c2cc(c(c1)OC)[C@@]1(CC2CN(CCc4c1[nH]c1c4cccc1)C[C@@](C2)(O)CC)C(=O)OC)CC3)Cc1ccc(cc1)O
InChi: 1S/C55H69N5O10/c1-8-51(66)29-34-30-53(49(65)69-7,44-37(20-24-59(31-34)32-51)36-14-11-12-15-40(36)56-44)39-27-38-42(28-43(39)68-6)58(5)50(4)54(38)22-25-60-23-13-21-52(9-2,46(54)60)47(63)55(50,67)48(64)57-41(45(62)70-10-3)26-33-16-18-35(61)19-17-33/h11-19,21,27-28,34,41,46-47,56,61,63,66-67H,8-10,20,22-26,29-32H2,1-7H3,(H,57,64)/t34?,41-,46-,47+,50+,51-,52+,53-,54+,55-/m0/s1
InChiKey: HNZRPYBOFYESHA-ULMGCRHGSA-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
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.41	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0024	0.0016	0.0016
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.055	0.1305	0.1305
Schistosoma mansoni	voltage-gated potassium channel	0.0035	0.0043	0.0043
Brugia malayi	putative amidase	0.0495	0.1168	0.1168
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0113	0.0235	0.1141
Echinococcus granulosus	voltage gated potassium channel	0.0035	0.0043	0.0043
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0035	0.0043	0.0043
Echinococcus multilocularis	voltage gated potassium channel	0.0035	0.0043	0.0043
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0495	0.1168	0.1168
Mycobacterium leprae	PROBABLE AMIDASE AMIC (AMINOHYDROLASE)	0.0495	0.1168	0.5
Mycobacterium ulcerans	amidase	0.0495	0.1168	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0024	0.0016	0.0016
Mycobacterium tuberculosis	Probable amidase AmiC (aminohydrolase)	0.0495	0.1168	1
Trichomonas vaginalis	conserved hypothetical protein	0.0807	0.1934	1
Schistosoma mansoni	fatty-acid amide hydrolase	0.41	1	1
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A)	0.0495	0.1168	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0215	0.0215
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0495	0.1168	0.1168
Mycobacterium ulcerans	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0495	0.1168	1
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0495	0.1168	0.5
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0495	0.1168	0.1168
Echinococcus granulosus	hyperpolarization activated cyclic	0.0024	0.0016	0.0016
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0024	0.0016	0.0016
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0024	0.0016	0.0016
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0121	0.0254	0.0254
Trypanosoma cruzi	amidase, putative	0.0495	0.1168	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0024	0.0016	0.0016
Mycobacterium ulcerans	amidase	0.0495	0.1168	1
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0495	0.1168	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0024	0.0016	0.0016
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0024	0.0016	0.0016
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0113	0.0235	0.1141
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0024	0.0016	0.0016
Echinococcus granulosus	hyperpolarization activated cyclic	0.0024	0.0016	0.0016
Loa Loa (eye worm)	amidase	0.0495	0.1168	0.1168
Mycobacterium ulcerans	amidase	0.0495	0.1168	1
Schistosoma mansoni	serine/threonine protein kinase	0.055	0.1305	0.1305
Echinococcus granulosus	Zinc finger DBF type	0.0807	0.1934	0.1934
Schistosoma mansoni	voltage-gated potassium channel	0.0019	0.0004	0.0004
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0024	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0043	0.0043
Leishmania major	hypothetical protein, conserved	0.0495	0.1168	1
Schistosoma mansoni	amidase	0.41	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0035	0.0043	0.0043
Echinococcus granulosus	fatty acid amide hydrolase 1	0.41	1	1
Schistosoma mansoni	hypothetical protein	0.3698	0.9013	0.9013
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0121	0.0254	0.0254
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0024	0.0016	0.0016
Brugia malayi	Protein kinase domain containing protein	0.055	0.1305	0.1305
Echinococcus multilocularis	Zinc finger, DBF type	0.3698	0.9013	0.9013
Schistosoma mansoni	voltage-gated potassium channel	0.0132	0.0282	0.0282
Mycobacterium tuberculosis	Probable amidase AmiB2 (aminohydrolase)	0.0495	0.1168	1
Mycobacterium tuberculosis	Probable amidase AmiA2 (aminohydrolase)	0.0495	0.1168	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0024	0.0016	0.0016
Brugia malayi	Amidase family protein	0.0495	0.1168	0.1168
Trypanosoma cruzi	amidase, putative	0.0495	0.1168	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.41	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0035	0.0043	0.0043
Schistosoma mansoni	fatty-acid amide hydrolase	0.0495	0.1168	0.1168
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0016	0.0016
Loa Loa (eye worm)	amidase	0.0495	0.1168	0.1168
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0024	0.0016	0.0016
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0035	0.0043	0.0043
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0024	0.0016	0.0016
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0495	0.1168	0.5
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0495	0.1168	0.5
Schistosoma mansoni	60S ribosomal protein L21	0.0019	0.0004	0.0004
Mycobacterium ulcerans	peptide amidase, GatA	0.0495	0.1168	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.41	1	1
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0495	0.1168	1
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0495	0.1168	0.5
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0018	0	0.5
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0024	0.0016	0.0016
Mycobacterium tuberculosis	Probable amidase AmiD (acylamidase) (acylase)	0.0495	0.1168	1
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0024	0.0016	0.0016
Trichomonas vaginalis	conserved hypothetical protein	0.0807	0.1934	1
Mycobacterium ulcerans	amidase	0.0495	0.1168	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0024	0.0016	0.0016
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0495	0.1168	0.1168
Loa Loa (eye worm)	hypothetical protein	0.41	1	1
Mycobacterium ulcerans	amidase	0.0495	0.1168	1
Schistosoma mansoni	voltage-gated potassium channel	0.0132	0.0282	0.0282
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0495	0.1168	0.1168
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0121	0.0254	0.0254
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0024	0.0016	0.0016
Brugia malayi	Amidase family protein	0.0495	0.1168	0.1168
Mycobacterium tuberculosis	Possible amidase (aminohydrolase)	0.0495	0.1168	1
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0024	0.0016	0.0016
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0121	0.0254	0.0254

Activities

Activity type	Activity value	Assay description	Source	Reference
ILS (functional)	= 29.9 %	Percent increase in life span at dose 20 mg/kg/day in 10 mice implanted with P388 leukemia cell line	ChEMBL.	4020828
ILS (functional)	= 49.5 %	Percent increase in life span at dose 50 mg/kg/day in 10 mice implanted with P388 leukemia cell line	ChEMBL.	4020828
ILS (functional)	= 49.5 %	Percent increase in life span at dose 60 mg/kg/day in 10 mice implanted with P388 leukemia cell line	ChEMBL.	4020828
ILS (functional)	= 49.5 %	Percent increase in life span at dose 70 mg/kg/day in 10 mice implanted with P388 leukemia cell line	ChEMBL.	4020828
ILS (functional)	= 53.3 %	Percent increase in life span at dose 40 mg/kg/day in 10 mice implanted with P388 leukemia cell line	ChEMBL.	4020828
Survivors (functional)	= 0	Number of survivors on 30th day at dose 20 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 0/10	ChEMBL.	4020828
Survivors (functional)	= 0	Number of survivors on 30th day at dose 70 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 0/10	ChEMBL.	4020828
Survivors (functional)	= 0	Number of survivors on 60th day at dose 20 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 0/10	ChEMBL.	4020828
Survivors (functional)	= 0	Number of survivors on 60th day at dose 50 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 0/10	ChEMBL.	4020828
Survivors (functional)	= 0	Number of survivors on 60th day at dose 70 mg/kg/day in 10 mice implanted with P388 leukemia cell line	ChEMBL.	4020828
Survivors (functional)	= 1	Number of survivors on 30th day at dose 40 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 1/10	ChEMBL.	4020828
Survivors (functional)	= 1	Number of survivors on 30th day at dose 50 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 1/10	ChEMBL.	4020828
Survivors (functional)	= 1	Number of survivors on 60th day at dose 40 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 1/10	ChEMBL.	4020828
Survivors (functional)	= 2	Number of survivors on 60th day at dose 60 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 2/10	ChEMBL.	4020828
Survivors (functional)	= 3	Number of survivors on 30th day at dose 60 mg/kg/day in 10 mice implanted with P388 leukemia cell line; 3/10	ChEMBL.	4020828

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: 109358

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 376179