TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 757.873 | Formula: C37H55N7O10
H donors: 9 H acceptors: 9 LogP: 1.68 Rotable bonds: 23
Rule of 5 violations (Lipinski): 3
SMILES: NC(=N)NCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)O)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2O)C
InChi: 1S/C37H55N7O10/c1-19(2)32(35(52)53)44-34(51)27(16-31(48)49)43-29(46)17-41-33(50)26(5-4-14-40-36(38)39)42-30(47)18-54-21-7-9-22-20(15-21)6-8-24-23(22)12-13-37(3)25(24)10-11-28(37)45/h7,9,15,19,23-28,32,45H,4-6,8,10-14,16-18H2,1-3H3,(H,41,50)(H,42,47)(H,43,46)(H,44,51)(H,48,49)(H,52,53)(H4,38,39,40)/t23-,24-,25+,26+,27+,28?,32+,37+/m1/s1
InChiKey: ZISOEAVJEHQZSO-VQUPGQDRSA-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
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.1747	0	0.5
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.3153	0.4782	0.5
Loa Loa (eye worm)	hypothetical protein	0.4687	1	1
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.1747	0	0.5
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.1747	0	0.5
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.1747	0	0.5
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.1747	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 1.606 %	Effect on serum phosphorous Concentration in mouse at 0.110 mmol/kg,po	ChEMBL.	17571867
Activity (functional)	= 1.606 %	Effect on serum phosphorous Concentration in mouse at 0.110 mmol/kg,po	ChEMBL.	17571867
Activity (functional)	= 2.035 %	Effect on serum calcium level in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 2.035 %	Effect on serum calcium level in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 24.315 %	Effect on phosphorous level in mouse femur at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 24.315 %	Effect on phosphorous level in mouse femur at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 24.991 %	Effect on phosphorus level in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 24.991 %	Effect on phosphorous level in mouse femur at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 24.991 %	Effect on phosphorus level in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 24.991 %	Effect on phosphorous level in mouse femur at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 24.997 %	Effect on phosphorus level in mouse at 0.110 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 24.997 %	Effect on phosphorus level in mouse at 0.110 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 52.197 %	Effect on calcium level in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 52.197 %	Effect on calcium level in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 57.13 %	Effect on calcium level in mouse femur at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 57.13 %	Effect on calcium level in mouse femur at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 58.35 %	Effect on calcium level in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 58.35 %	Effect on calcium level in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 58.353 %	Effect on calcium level in mouse femur at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 58.353 %	Effect on calcium level in mouse femur at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.614 cm	Effect on lenght of femur in mouse at 0.110 mmol/kg,po	ChEMBL.	17571867
Activity (functional)	= 1.614 cm	Effect on lenght of femur in mouse at 0.110 mmol/kg,po	ChEMBL.	17571867
Activity (functional)	= 1.64 cm	Effect on femur length in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 1.64 cm	Effect on femur length in recipient mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.64 cm	Effect on femur length in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 1.64 cm	Effect on femur length in recipient mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.643 cm	Effect on femur length in recipient mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.643 cm	Effect on femur length in recipient mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.337 g	Effect on liver weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 1.337 g	Effect on liver weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 1.363 g	Effect on liver weight in ovariectomized mouse at 0.110 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 1.363 g	Effect on liver weight in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.363 g	Effect on liver weight in ovariectomized mouse at 0.110 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 1.363 g	Effect on liver weight in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.462 g	Effect on liver weight in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.462 g	Effect on liver weight in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 35.2 g	Increase in body weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 35.2 g	Increase in body weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 32.3 mg	Effect on femur ash weight in recipient mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 32.3 mg	Effect on femur ash weight in recipient mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 33.7 mg	Effect on femur ash weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 33.7 mg	Effect on femur ash weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 40 mg	Effect on femur ash weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 40 mg	Effect on femur ash weight in recipient mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 40 mg	Effect on femur ash weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 40 mg	Effect on femur ash weight in recipient mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 40.7 mg	Effect on uterus weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 40.7 mg	Effect on uterus weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 50.3 mg	Effect on uterus weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 50.3 mg	Effect on uterus weight in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 50.3 mg	Effect on uterus weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 50.3 mg	Effect on uterus weight in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 57.5 mg	Effect on dry weight of femurs in recipient mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 57.5 mg	Effect on dry weight of femurs in recipient mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 57.6 mg	Effect on uterus weight in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 57.6 mg	Effect on uterus weight in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 63.7 mg	Effect on dry weight of femurs in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 63.7 mg	Effect on dry weight of femur in recipient mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 63.7 mg	Effect on dry weight of femurs in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 63.7 mg	Effect on dry weight of femur in recipient mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 68.4 mg	Effect on dry weight of femurs in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 68.4 mg	Effect on dry weight of femurs in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 132 mg	Effect on spleen weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 132 mg	Effect on spleen weight in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 132 mg	Effect on spleen weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 132 mg	Effect on spleen weight in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 134 mg	Effect on spleen weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 134 mg	Effect on spleen weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 140 mg	Effect on spleen weight in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 140 mg	Effect on spleen weight in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 162 mg	Effect on lung weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 162 mg	Effect on lung weight in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 163 mg	Effect on lung weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 163 mg	Effect on lung weight in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 179 mg	Effect on lung weight in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 179 mg	Effect on lung weight in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 182 mg	Effect on lung weight in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 182 mg	Effect on lung weight in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.586 mmol/L	Effect on serum phosphorous level in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.586 mmol/L	Effect on serum phosphorous level in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.6 mmol/L	Effect on serum phosphorus level in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 1.6 mmol/L	Effect on serum phosphorous level in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.6 mmol/L	Effect on serum phosphorous level in mouse at 0.1108 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.6 mmol/L	Effect on serum phosphorus level in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 1.6 mmol/L	Effect on serum phosphorous level in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 1.6 mmol/L	Effect on serum phosphorous level in mouse at 0.1108 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 2.003 mmol/L	Effect on serum calcium level in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 2.003 mmol/L	Effect on serum calcium level in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 2.005 mmol/L	Effect on serum calcium level in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 2.005 mmol/L	Effect on serum calcium level in mouse at 0.1103 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 2.005 mmol/L	Effect on serum calcium level in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 2.005 mmol/L	Effect on serum calcium level in mouse at 0.1103 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 2.084 mmol/L	Effect on serum calcium level in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 2.084 mmol/L	Effect on serum calcium level in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 30.514 mmol/L	Effect on serum ALP level in mouse at 0.1103 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 30.514 mmol/L	Effect on serum ALP level in mouse at 0.1103 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 30.514 U/L	Effect on serum ALP lavel in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 30.514 U/L	Effect on serum ALP level in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 30.514 U/L	Effect on serum ALP lavel in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Activity (functional)	= 30.514 U/L	Effect on serum ALP level in mouse at 0.011 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 32.786 U/L	Effect on serum ALP level in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 32.786 U/L	Effect on serum ALP level in mouse at 0.055 mmol/kg, ip	ChEMBL.	17571867
Activity (functional)	= 34.521 U/L	Effect on serum ALP level in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Activity (functional)	= 34.521 U/L	Effect on serum ALP level in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Ratio (functional)	= 0.539	Effect on mineral level in mouse femur at 0.055 mmol/kg, ip	ChEMBL.	17571867
Ratio (functional)	= 0.63	Effect on mineral content in ovariectomized mouse at 0.1103 mmol/kg, ip once daily for 4 weeks	ChEMBL.	17571867
Ratio (functional)	= 0.63	Effect on mineral level in mouse femur at 0.011 mmol/kg, ip	ChEMBL.	17571867
Ratio (functional)	= 0.519 %	Effect on mineral content in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867
Ratio (functional)	= 0.519 %	Effect on mineral content in mouse at 0.1103 mmol/kg, po	ChEMBL.	17571867

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: CHEMBL444632

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 431502