TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.816 | Formula: C23H13ClF3N3O3
H donors: 1 H acceptors: 3 LogP: 5.53 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc2c(c1)nc(o2)c1ccc(cc1)NC(=O)COc1ccc(c(c1)C(F)(F)F)Cl
InChi: 1S/C23H13ClF3N3O3/c24-18-7-6-16(10-17(18)23(25,26)27)32-12-21(31)29-15-4-2-14(3-5-15)22-30-19-9-13(11-28)1-8-20(19)33-22/h1-10H,12H2,(H,29,31)
InChiKey: VBZOOOMZLFEDDD-UHFFFAOYSA-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

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
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0023	0.2134	0.2627
Onchocerca volvulus		0.0041	0.5541	1
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.0824	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0017	0.0824	0.0669
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0824	0.0669
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0824	0.1165
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Loa Loa (eye worm)	cysteine protease	0.0017	0.0824	0.1165
Onchocerca volvulus		0.0041	0.5541	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0017	0.0824	0.1165
Onchocerca volvulus		0.0041	0.5541	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0965	0.1364
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0965	0.1364
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0824	0.0669
Brugia malayi	hypothetical protein	0.0023	0.2134	0.2627
Onchocerca volvulus		0.0017	0.0965	0.0299
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0017	0.0824	0.2673
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.2818	0.3985
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0041	0.5541	0.7715
Brugia malayi	hypothetical protein	0.0017	0.0965	0.088
Echinococcus granulosus	intermediate filament protein	0.0027	0.2818	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0965	0.1364
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0824	0.0669
Brugia malayi	hypothetical protein	0.0023	0.2134	0.2627
Plasmodium vivax	vivapain-2	0.0017	0.0824	0.5
Onchocerca volvulus		0.0041	0.5541	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.5541	0.7836
Loa Loa (eye worm)	cytochrome P450 family protein	0.0048	0.7071	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.2818	0.3985
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0023	0.2134	0.3018
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Echinococcus granulosus	lamin dm0	0.0027	0.2818	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Loa Loa (eye worm)	ctsf protein	0.0017	0.0824	0.1165
Brugia malayi	intermediate filament protein	0.0027	0.2818	0.3647
Onchocerca volvulus		0.0041	0.5541	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0376	0.0531
Schistosoma mansoni	intermediate filament proteins	0.0027	0.2818	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.005	0.7337	0.7098
Onchocerca volvulus		0.0023	0.2134	0.2779
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0023	0.2134	0.2627
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0023	0.2134	0.3018
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2134	0.3018
Echinococcus multilocularis	lamin dm0	0.0027	0.2818	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0965	0.1364
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Loa Loa (eye worm)	fibroinase	0.0017	0.0824	0.1165
Brugia malayi	LBP/BPI	0.0017	0.0965	0.088
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0017	0.0824	0.2673
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0023	0.2134	0.2627
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.2818	0.3647
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0041	0.5541	0.7715
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0824	0.0669
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0017	0.0824	0.1165
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2134	0.3018
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.2721	0.3848
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0017	0.0824	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0017	0.0965	1
Onchocerca volvulus		0.0041	0.5541	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	1	1
Toxoplasma gondii	cathepsin CPL	0.0017	0.0824	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0017	0.0824	0.2673
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0058	0.892	0.8824
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0017	0.0824	0.2673
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0041	0.5541	0.7836
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Plasmodium vivax	vivapain-2	0.0017	0.0824	0.5
Onchocerca volvulus		0.0027	0.2818	0.4227
Echinococcus multilocularis	cysteine protease	0.0017	0.0824	0.2673
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0017	0.0824	0.5
Brugia malayi	Cytochrome P450 family protein	0.0048	0.7071	1
Echinococcus multilocularis	lamin	0.0027	0.2818	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Schistosoma mansoni	lamin	0.0027	0.2818	1
Onchocerca volvulus		0.0041	0.5541	1
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0824	0.0669
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.2818	0.3985
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0017	0.0824	0.2673
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0096	0.0136
Echinococcus multilocularis	cathepsin L cysteine protease	0.0017	0.0824	0.2673
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2134	0.3018
Onchocerca volvulus		0.0041	0.5541	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0017	0.0824	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.0824	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2134	0.3018
Echinococcus granulosus	lamin	0.0027	0.2818	1
Leishmania major	cathepsin L-like protease	0.0063	1	1
Echinococcus multilocularis	musashi	0.0027	0.2818	1
Echinococcus granulosus	cathepsin l1	0.0017	0.0824	0.2673
Schistosoma mansoni	lamin	0.0027	0.2818	1
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0824	0.0669
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0041	0.5541	0.7715
Onchocerca volvulus		0.0027	0.2818	0.4227
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Entamoeba histolytica	cysteine protease, putative	0.0017	0.0824	0.5
Echinococcus multilocularis	cysteine protease	0.0017	0.0824	0.2673
Trypanosoma cruzi	cruzipain precursor, putative	0.0063	1	1
Onchocerca volvulus		0.0023	0.2134	0.2779
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2134	0.3018
Leishmania major	cathepsin L-like protease	0.0063	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.018 uM	Inhibition of human CETP by scintillation proximity assay	ChEMBL.	18374566
IC50 (binding)	= 0.018 uM	Inhibition of human CETP by scintillation proximity assay	ChEMBL.	18374566
IC50 (binding)	= 4.3 uM	Inhibition of CETP in human whole plasma	ChEMBL.	18374566
IC50 (binding)	= 4.3 uM	Inhibition of CETP in human whole plasma	ChEMBL.	18374566

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: CHEMBL258795

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 511375