TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 667.839 | Formula: C35H53N7O6
H donors: 5 H acceptors: 7 LogP: 4.48 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1[nH]ccn1
InChi: 1S/C35H53N7O6/c1-5-10-24(27(43)32(46)38-22-15-16-22)39-31(45)26-23-14-9-13-21(23)19-42(26)34(48)28(35(2,3)4)41-30(44)25(20-11-7-6-8-12-20)40-33(47)29-36-17-18-37-29/h17-18,20-26,28H,5-16,19H2,1-4H3,(H,36,37)(H,38,46)(H,39,45)(H,40,47)(H,41,44)/t21-,23-,24-,25-,26-,28+/m0/s1
InChiKey: OZJKFUJTIPLMIZ-NLLAKFIHSA-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
Loa Loa (eye worm)	matrixin family protein	0.021	0.0505	0.0505
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0365	0.2279	0.0617
Onchocerca volvulus	Matrilysin homolog	0.0281	0.1318	0.7751
Loa Loa (eye worm)	hypothetical protein	0.0302	0.1554	0.1554
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0365	0.2279	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0415	0.2853	0.1316
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0321	0.1771	0.1771
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0335	0.1941	0.1941
Loa Loa (eye worm)	matrixin family protein	0.03	0.1535	0.1535
Echinococcus granulosus	laminin	0.0335	0.1941	0.0207
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0365	0.2279	0.0617
Schistosoma mansoni	egf-like domain protein	0.0302	0.1554	0.1554
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0302	0.1554	0.1554
Brugia malayi	Fibulin-1 precursor	0.0335	0.1941	1
Loa Loa (eye worm)	hypothetical protein	0.0335	0.1941	0.1941
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0302	0.1554	0.0477
Echinococcus multilocularis	laminin	0.0335	0.1941	0.0207
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0321	0.1771	0.581
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.104	1	1
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.104	1	1
Loa Loa (eye worm)	hypothetical protein	0.0302	0.1554	0.1554
Echinococcus multilocularis	fibrillin 1	0.0335	0.1941	0.0207
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0365	0.2279	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0335	0.1941	1
Loa Loa (eye worm)	AStacin protease	0.065	0.5542	0.5542
Onchocerca volvulus	Arrow homolog	0.0302	0.1554	1
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0365	0.2279	0.2279
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0365	0.2279	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0365	0.2279	0.2279
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0365	0.2279	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0424	0.295	0.295
Loa Loa (eye worm)	hypothetical protein	0.0998	0.9516	0.9516
Echinococcus multilocularis	Tolloid protein 1	0.104	1	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0415	0.2853	0.1316

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 1.3 uM	Drug level in CD1 mouse liver at 50 mg/kg, po	ChEMBL.	17482818
Activity (ADMET)	= 1.3 uM	Drug level in CD1 mouse liver at 50 mg/kg, po	ChEMBL.	17482818
AUC (ADMET)	= 0.36 uM	AUC(0 to 8 hrs) in CD1 mouse plasma at 50 mg/kg, po	ChEMBL.	17482818
AUC (ADMET)	= 0.36 uM	AUC(0 to 8 hrs) in CD1 mouse plasma at 50 mg/kg, po	ChEMBL.	17482818
AUC (ADMET)	= 10.5 uM	AUC(0 to 8 hrs) in CD1 mouse liver at 50 mg/kg, po	ChEMBL.	17482818
AUC (ADMET)	= 10.5 uM	AUC(0 to 8 hrs) in CD1 mouse liver at 50 mg/kg, po	ChEMBL.	17482818
Cp (ADMET)	= 0.04 uM	Drug level in CD1 mouse plasma at 50 mg/kg, po	ChEMBL.	17482818
Cp (ADMET)	= 0.04 uM	Drug level in CD1 mouse plasma at 50 mg/kg, po	ChEMBL.	17482818
IC50 (functional)	= 0.2 uM	Inhibition of HCV replicon RNA production in HUh7 cells	ChEMBL.	17482818
Ki (binding)	= 0.03 uM	Inhibition of HCV NS3 4A protease	ChEMBL.	17482818
Ratio (functional)	= 52	Ratio of drug level in CD1 mouse liver to IC50 for HCV	ChEMBL.	17482818

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: CHEMBL411830

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 440113