TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.731 | Formula: C22H16BrClN2O3
H donors: 1 H acceptors: 2 LogP: 5.98 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)c1nc2c(o1)c(Br)cc(c2)Cl)COc1ccccc1C
InChi: 1S/C22H16BrClN2O3/c1-13-4-2-3-5-19(13)28-12-20(27)25-16-8-6-14(7-9-16)22-26-18-11-15(24)10-17(23)21(18)29-22/h2-11H,12H2,1H3,(H,25,27)
InChiKey: CXHMRQHUXOJFOQ-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	Carboxylesterase family protein	0.0097	0.0549	0.0721
Loa Loa (eye worm)	STAT protein	0.0306	0.2273	0.5035
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0549	0.1217
Echinococcus multilocularis	carboxylesterase 5A	0.0577	0.4514	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0037	0.0048	0.0033
Entamoeba histolytica	hypothetical protein	0.0035	0.0033	0.5
Toxoplasma gondii	RNA-directed DNA polymerase	0.0339	0.2545	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0549	0.1217
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Echinococcus multilocularis	para nitrobenzyl esterase	0.0097	0.0549	0.1217
Onchocerca volvulus		0.0097	0.0549	0.0504
Entamoeba histolytica	hypothetical protein	0.0035	0.0033	0.5
Onchocerca volvulus		0.0041	0.0079	0.0032
Onchocerca volvulus		0.0041	0.0079	0.0032
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0097	0.0549	0.1217
Schistosoma mansoni	cytochrome c	0.0111	0.0658	0.1395
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0106
Onchocerca volvulus		0.0041	0.0079	0.0032
Entamoeba histolytica	hypothetical protein	0.0035	0.0033	0.5
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0037	0.0048	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0577	0.4514	1
Echinococcus granulosus	acetylcholinesterase	0.0577	0.4514	1
Echinococcus granulosus	BC026374 protein S09 family	0.0097	0.0549	0.1217
Loa Loa (eye worm)	cytochrome c type-1	0.0111	0.0658	0.1458
Plasmodium vivax	cytochrome c, putative	0.0111	0.0658	0.243
Brugia malayi	Carboxylesterase family protein	0.0577	0.4514	0.6254
Loa Loa (eye worm)	carboxylesterase	0.0097	0.0549	0.1217
Brugia malayi	Carboxylesterase family protein	0.0097	0.0549	0.0721
Brugia malayi	Carboxylesterase family protein	0.0097	0.0549	0.0721
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0097	0.0549	0.1152
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0106
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0097	0.0549	0.1217
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.0549	0.1152
Schistosoma mansoni	hypothetical protein	0.008	0.0401	0.0821
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0577	0.4514	1
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0041	0.0079	0.0176
Plasmodium falciparum	cytochrome c, putative	0.0111	0.0658	0.243
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0339	0.2545	1
Onchocerca volvulus		0.0041	0.0079	0.0032
Echinococcus granulosus	carboxylesterase 5A	0.0577	0.4514	1
Onchocerca volvulus		0.0041	0.0079	0.0032
Brugia malayi	Cytochrome c type-1	0.0111	0.0658	0.0872
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0097	0.0549	0.5
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0037	0.0048	0.0021
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0041	0.0079	0.0065
Wolbachia endosymbiont of Brugia malayi	cytochrome c2	0.0111	0.0658	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0079	0.0176
Brugia malayi	hypothetical protein	0.0097	0.0549	0.0721
Loa Loa (eye worm)	hypothetical protein	0.0577	0.4514	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0097	0.0549	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0097	0.0549	0.5
Brugia malayi	small heat shock protein	0.0563	0.4396	0.6089
Echinococcus granulosus	neuroligin	0.0097	0.0549	0.1217
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0106
Onchocerca volvulus		0.0041	0.0079	0.0032
Leishmania major	telomerase reverse transcriptase, putative	0.0339	0.2545	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0339	0.2545	1
Brugia malayi	Carboxylesterase family protein	0.0097	0.0549	0.0721
Mycobacterium leprae	Probable Ubiquinol-cytochrome C reductase QcrC (cytochrome C subunit)	0.0037	0.0052	0.5
Onchocerca volvulus		0.0041	0.0079	0.0032
Toxoplasma gondii	cytochrome c, putative	0.0111	0.0658	0.243
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Trypanosoma brucei	telomerase reverse transcriptase	0.0339	0.2545	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0097	0.0549	0.1217
Mycobacterium ulcerans	carboxylesterase, LipT	0.0097	0.0549	1
Echinococcus multilocularis	acetylcholinesterase	0.0577	0.4514	1
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0041	0.0079	0.0065
Onchocerca volvulus		0.0097	0.0549	0.0504
Echinococcus multilocularis	neuroligin	0.0097	0.0549	0.1217
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4396	0.9738
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0033	0.0073
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0033	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0549	0.1217
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0097	0.0549	0.1217
Giardia lamblia	Telomerase catalytic subunit	0.0339	0.2545	0.5
Echinococcus granulosus	acetylcholinesterase	0.0577	0.4514	1
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0339	0.2545	1
Brugia malayi	Carboxylesterase family protein	0.0577	0.4514	0.6254
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0306	0.2273	0.3126
Onchocerca volvulus		0.0097	0.0549	0.0504
Schistosoma mansoni	acetylcholinesterase	0.0097	0.0549	0.1152
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0549	0.1217
Schistosoma mansoni	BC026374 protein (S09 family)	0.0097	0.0549	0.1152
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0037	0.0048	0.0033
Entamoeba histolytica	hypothetical protein	0.0035	0.0033	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0549	0.1217
Echinococcus multilocularis	cytochrome c	0.0111	0.0658	0.1458
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Echinococcus granulosus	cytochrome c	0.0111	0.0658	0.1458
Loa Loa (eye worm)	carboxylesterase	0.0577	0.4514	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0097	0.0549	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0097	0.0549	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.0549	0.1152
Loa Loa (eye worm)	acetylcholinesterase 1	0.0577	0.4514	1
Onchocerca volvulus		0.0097	0.0549	0.0504
Onchocerca volvulus		0.008	0.0401	0.0355
Loa Loa (eye worm)	carboxylesterase	0.0097	0.0549	0.1217
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0037	0.0048	0.0033
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Brugia malayi	Thrombospondin type 1 domain containing protein	0.008	0.0401	0.0513
Schistosoma mansoni	gliotactin	0.0097	0.0549	0.1152
Onchocerca volvulus		0.0041	0.0079	0.0032
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.0549	0.1152
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0549	0.1217
Echinococcus multilocularis	acetylcholinesterase	0.0577	0.4514	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Brugia malayi	Telomerase reverse transcriptase	0.0902	0.7198	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0339	0.2545	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0549	0.1217
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0037	0.0048	0.0106
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.008	0.0401	0.0888
Onchocerca volvulus		0.0097	0.0549	0.0504
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0041	0.0079	0.0065

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.097 uM	Inhibition of human CETP by scintillation proximity assay	ChEMBL.	18374566
IC50 (binding)	= 0.097 uM	Inhibition of human CETP by scintillation proximity assay	ChEMBL.	18374566
IC50 (binding)	= 26 uM	Inhibition of CETP in human whole plasma	ChEMBL.	18374566
IC50 (binding)	= 26 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: CHEMBL260201

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 510787