TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 778.034 | Formula: C47H63N5O5
H donors: 2 H acceptors: 5 LogP: 9.42 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCN1C(=O)C2=c3c(C1=O)c(C)/c(=C/c1[nH]c(c(c1CC)C)/C=C/1\N=C(/C=C/4\N=C2[C@@H](CCC(=O)OC)[C@@H]4C)C(=C1C(OCCC)C)C)/[nH]3
InChi: 1S/C47H63N5O5/c1-10-13-14-15-16-17-18-19-22-52-46(54)42-30(7)37-25-38-32(12-3)27(4)34(48-38)26-39-41(31(8)57-23-11-2)29(6)36(49-39)24-35-28(5)33(20-21-40(53)56-9)44(50-35)43(47(52)55)45(42)51-37/h24-26,28,31,33,48,51H,10-23H2,1-9H3/b34-26-,35-24-,36-24-,37-25-,38-25-,39-26-,44-43+/t28-,31?,33-/m0/s1
InChiKey: UUTLYZXUXSDMDF-ZKAWNRNESA-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	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Trypanosoma cruzi	hypothetical protein, conserved	0.0055	0.1881	0.1881
Echinococcus multilocularis	cysteine protease	0.0049	0.1323	0.0682
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0055	0.1881	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0688	0.0688
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146	1	1
Giardia lamblia	Cathepsin B precursor	0.0054	0.1752	0.5
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0146	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0049	0.1323	0.1323
Echinococcus multilocularis	cathepsin b	0.0146	1	1
Brugia malayi	Cathepsin L-like precursor	0.0049	0.1323	0.1323
Loa Loa (eye worm)	fibroinase	0.0049	0.1323	0.1323
Echinococcus multilocularis	cathepsin b	0.0146	1	1
Echinococcus granulosus	cathepsin b	0.0146	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0049	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Echinococcus granulosus	cathepsin b	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0688	0.0688
Brugia malayi	Protein kinase domain containing protein	0.0055	0.1881	0.1881
Echinococcus multilocularis	cysteine protease	0.0049	0.1323	0.0682
Schistosoma mansoni	egf-like domain protein	0.0042	0.0688	0.0688
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0049	0.1323	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0054	0.1752	0.1752
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Schistosoma mansoni	hypothetical protein	0.0055	0.1881	0.1881
Echinococcus multilocularis	cathepsin L cysteine protease	0.0049	0.1323	0.0682
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0049	0.1323	0.1323
Onchocerca volvulus	Arrow homolog	0.0042	0.0688	0.3659
Loa Loa (eye worm)	cysteine protease	0.0049	0.1323	0.1323
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0688	0.0688
Echinococcus granulosus	cathepsin l1	0.0049	0.1323	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Onchocerca volvulus		0.0049	0.1323	0.7035
Onchocerca volvulus		0.0055	0.1881	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1323	0.1323
Schistosoma mansoni	cathepsin F (C01 family)	0.0049	0.1323	0.1323
Entamoeba histolytica	cysteine protease, putative	0.0049	0.1323	1
Brugia malayi	Cathepsin L-like precursor	0.0049	0.1323	0.1323
Entamoeba histolytica	cysteine proteinase, putative	0.0049	0.1323	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Onchocerca volvulus		0.0049	0.1323	0.7035
Echinococcus granulosus	Tolloid protein 1	0.0042	0.0688	0.0688
Brugia malayi	Cathepsin L-like precursor	0.0049	0.1323	0.1323
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0054	0.1752	0.1752
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0042	0.0688	0.0688
Brugia malayi	Papain family cysteine protease containing protein	0.0049	0.1323	0.1323
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0054	0.1752	1
Onchocerca volvulus	Cathepsin F homolog	0.0049	0.1323	0.7035
Giardia lamblia	Cathepsin B precursor	0.0054	0.1752	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0049	0.1323	0.1323
Onchocerca volvulus		0.0049	0.1323	0.7035
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0054	0.1752	0.7695
Leishmania major	hypothetical protein, conserved	0.0055	0.1881	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0049	0.1323	0.1323
Plasmodium falciparum	cysteine repeat modular protein 1	0.0055	0.1881	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Brugia malayi	Cathepsin L-like precursor	0.0049	0.1323	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Toxoplasma gondii	cathepsin B	0.0054	0.1752	0.8922
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0049	0.1323	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Brugia malayi	Cathepsin L-like precursor	0.0049	0.1323	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0042	0.0688	0.0688
Toxoplasma gondii	cathepsin CPL	0.0049	0.1323	0.5323
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0042	0.0688	0.0688
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0049	0.1323	0.1323
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0049	0.1323	0.0682
Schistosoma mansoni	cathepsin F (C01 family)	0.0049	0.1323	0.1323
Brugia malayi	Cathepsin L-like precursor	0.0049	0.1323	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0688	0.0688
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Toxoplasma gondii	kringle domain-containing protein	0.0055	0.1881	1
Onchocerca volvulus	Cathepsin L homolog	0.0049	0.1323	0.7035
Brugia malayi	Calcium binding EGF domain containing protein	0.0042	0.0688	0.0688
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Echinococcus multilocularis	tissue type plasminogen activator	0.0055	0.1881	0.1281
Onchocerca volvulus	Cathepsin L homolog	0.0049	0.1323	0.7035
Brugia malayi	Fibulin-1 precursor	0.0042	0.0688	0.0688
Onchocerca volvulus		0.0049	0.1323	0.7035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Giardia lamblia	Cathepsin B precursor	0.0054	0.1752	0.5
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0042	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1881	0.1881
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0049	0.1323	0.0682
Brugia malayi	Kringle domain containing protein	0.0055	0.1881	0.1881
Echinococcus granulosus	tissue type plasminogen activator	0.0055	0.1881	0.1881
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0049	0.1323	0.1323
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0146	1	1
Echinococcus granulosus	laminin	0.0042	0.0688	0.0688
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0054	0.1752	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Loa Loa (eye worm)	TK/ROR protein kinase	0.0055	0.1881	0.1881
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Loa Loa (eye worm)	cathepsin B	0.0054	0.1752	0.1752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0049	0.1323	0.1323
Onchocerca volvulus		0.0049	0.1323	0.7035
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0688	0.0688
Onchocerca volvulus		0.0049	0.1323	0.7035
Loa Loa (eye worm)	ctsf protein	0.0049	0.1323	0.1323
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0042	0.0688	0.0688
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.1323	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.1323	0.7551
Echinococcus multilocularis	cathepsin L cysteine protease	0.0049	0.1323	0.0682
Onchocerca volvulus		0.0049	0.1323	0.7035
Trypanosoma cruzi	cysteine peptidase, putative	0.0049	0.1323	0.1323
Trypanosoma cruzi	cysteine peptidase, putative	0.0049	0.1323	0.1323

Activities

Activity type	Activity value	Assay description	Source	Reference
logP (ADMET)	= 10.83	Partition coefficient (logP)	ChEMBL.	11334564
Ratio (functional)	= 1.89	Tumor and skin uptake ratio of the compound	ChEMBL.	11334564
Skin uptake (functional)	= 6.09 uM	Skin uptake in C3H mice bearing RIF tumors, determined by in vivo reflectance spectroscopy following 5.0 uMol/kg administration.	ChEMBL.	11334564
Skin uptake (functional)	= 6.09 uM	Skin uptake in C3H mice bearing RIF tumors, determined by in vivo reflectance spectroscopy following 5.0 uMol/kg administration.	ChEMBL.	11334564
Tumor uptake (functional)	= 11.5 uM	Tumor uptake in C3H mice bearing RIF tumors, determined by in vivo reflectance spectroscopy following 5.0 uMol/kg administration.	ChEMBL.	11334564
Tumor uptake (functional)	= 11.5 uM	Tumor uptake in C3H mice bearing RIF tumors, determined by in vivo reflectance spectroscopy following 5.0 uMol/kg administration.	ChEMBL.	11334564

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: CHEMBL39631

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 55501