TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 459.501 | Formula: C26H28F3NO3
H donors: 1 H acceptors: 1 LogP: 7.42 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC(CN(c1cccc(c1)Oc1ccccc1)Cc1cccc(c1)OC(F)(F)F)O
InChi: 1S/C26H28F3NO3/c1-2-3-11-22(31)19-30(18-20-9-7-15-25(16-20)33-26(27,28)29)21-10-8-14-24(17-21)32-23-12-5-4-6-13-23/h4-10,12-17,22,31H,2-3,11,18-19H2,1H3
InChiKey: IJUIYWLDJJQNFM-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	cholesteryl ester transfer protein, plasma	Starlite/ChEMBL	References

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	cathepsin B-like peptidase (C01 family)	0.2362	0.3118	0.3118
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0	0.5
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0298	0.0309	0.0991
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.2362	0.3118	0.3118
Plasmodium vivax	aspartyl proteinase, putative	0.0298	0.0309	1
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Plasmodium vivax	plasmepsin IV, putative	0.0298	0.0309	1
Plasmodium vivax	plasmepsin V, putative	0.0298	0.0309	1
Entamoeba histolytica	cysteine proteinase 2	0.0071	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Entamoeba histolytica	hypothetical protein	0.0071	0	0.5
Brugia malayi	Pepsin A precursor	0.0298	0.0309	0.0991
Plasmodium falciparum	plasmepsin X	0.0298	0.0309	1
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Schistosoma mansoni	cathepsin D (A01 family)	0.0298	0.0309	0.0309
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0298	0.0309	0.0991
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Plasmodium falciparum	plasmepsin VII	0.0298	0.0309	1
Echinococcus granulosus	cathepsin b	0.2362	0.3118	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0779	0.0964	0.0964
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0298	0.0309	0.0991
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0298	0.0309	0.0991
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Plasmodium vivax	aspartyl protease, putative	0.0298	0.0309	1
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0	0.5
Plasmodium falciparum	plasmepsin II	0.0298	0.0309	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0779	0.0964	1
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.0298	0.0309	0.0991
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Entamoeba histolytica	cysteine proteinase 1, putative	0.0071	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0298	0.0309	0.0991
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0298	0.0309	0.3205
Onchocerca volvulus		0.0298	0.0309	1
Entamoeba histolytica	papain family cysteine protease domain containing protein	0.0071	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Giardia lamblia	Cathepsin B precursor	0.0779	0.0964	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0298	0.0309	0.3205
Brugia malayi	aspartic protease BmAsp-1, identical	0.0298	0.0309	0.0991
Plasmodium falciparum	plasmepsin IX	0.0298	0.0309	1
Brugia malayi	hypothetical protein	0.0298	0.0309	0.0991
Plasmodium vivax	aspartyl protease, putative	0.0298	0.0309	1
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Plasmodium falciparum	plasmepsin III	0.0298	0.0309	1
Plasmodium falciparum	plasmepsin VI	0.0298	0.0309	1
Echinococcus multilocularis	cathepsin b	0.2362	0.3118	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2362	0.3118	0.3118
Echinococcus granulosus	cathepsin b	0.2362	0.3118	1
Onchocerca volvulus		0.0298	0.0309	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2362	0.3118	0.3118
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Toxoplasma gondii	aspartyl protease ASP1	0.0298	0.0309	0.3205
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0298	0.0309	0.0991
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0298	0.0309	0.3205
Loa Loa (eye worm)	aspartyl protease 6	0.0298	0.0309	0.0991
Loa Loa (eye worm)	hypothetical protein	0.2362	0.3118	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0779	0.0964	1
Plasmodium vivax	aspartyl protease, putative	0.0298	0.0309	1
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Plasmodium vivax	aspartyl proteinase, putative	0.0298	0.0309	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.2362	0.3118	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.2362	0.3118	1
Giardia lamblia	Cathepsin B precursor	0.0779	0.0964	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0298	0.0309	0.0309
Entamoeba histolytica	papain family cysteine protease domain containing protein	0.0071	0	0.5
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0298	0.0309	0.0991
Loa Loa (eye worm)	hypothetical protein	0.0298	0.0309	0.0991
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0779	0.0964	0.3093
Toxoplasma gondii	cathepsin B	0.0779	0.0964	1
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0298	0.0309	0.0309
Toxoplasma gondii	aspartyl protease	0.0298	0.0309	0.3205
Toxoplasma gondii	aspartyl protease ASP3	0.0298	0.0309	0.3205
Plasmodium falciparum	plasmepsin VIII, putative	0.0298	0.0309	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0779	0.0964	1
Brugia malayi	hypothetical protein	0.0298	0.0309	0.0991
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Echinococcus multilocularis	cathepsin b	0.2362	0.3118	1
Loa Loa (eye worm)	cathepsin B	0.0779	0.0964	0.3093
Plasmodium falciparum	plasmepsin IV	0.0298	0.0309	1
Plasmodium falciparum	plasmepsin V	0.0298	0.0309	1
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0071	0	0.5
Giardia lamblia	Cathepsin B precursor	0.0779	0.0964	1
Plasmodium falciparum	plasmepsin I	0.0298	0.0309	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -5.44	Inhibition of CETP	ChEMBL.	17604633
IC50 (binding)	= 3.6 uM	Inhibition of CETP	ChEMBL.	17604633
IC50 (binding)	= 3.6 uM	Inhibition of CETP	ChEMBL.	17604633
Log IC50 (binding)	= 5.44	Inhibition of CETP	ChEMBL.	17604633

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 448029