TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 519.339 | Formula: C23H21BrF2N4O3
H donors: 2 H acceptors: 3 LogP: 2.71 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: F[C@@H]1C[C@H](N(C1)C(=O)Cn1cc(c2c1cccc2)C(=O)N)C(=O)NCc1cccc(c1F)Br
InChi: 1S/C23H21BrF2N4O3/c24-17-6-3-4-13(21(17)26)9-28-23(33)19-8-14(25)10-30(19)20(31)12-29-11-16(22(27)32)15-5-1-2-7-18(15)29/h1-7,11,14,19H,8-10,12H2,(H2,27,32)(H,28,33)/t14-,19+/m1/s1
InChiKey: UMTHUAPCZIMDQV-KUHUBIRLSA-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	complement factor D (adipsin)	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	complement factor D (adipsin)	253 aa	280 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	0.0054	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0009	0.0054	0.029
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0054	0.0054
Brugia malayi	Steroid receptor seven-up type 2	0.0009	0.0054	0.029
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	0.0054	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0054	0.029
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0009	0.0054	0.029
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	0.0054	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0054	0.029
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0054	1
Schistosoma mansoni	tyrosinase precursor	0.0254	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0009	0.0054	0.0054
Loa Loa (eye worm)	steroid hormone receptor	0.0009	0.0054	0.029
Onchocerca volvulus	Bile acid receptor homolog	0.0009	0.0054	0.029
Onchocerca volvulus		0.0053	0.1868	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0054	0.029
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0009	0.0054	0.029
Brugia malayi	nuclear receptor NHR-88	0.0009	0.0054	0.029
Brugia malayi	nuclear hormone receptor	0.0009	0.0054	0.029
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0054	0.029
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0054	0.029
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	0.0054	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0009	0.0054	0.029
Brugia malayi	ShTK domain containing protein	0.0053	0.1868	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	0.0054	0.0054
Brugia malayi	Common central domain of tyrosinase family protein	0.0053	0.1868	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0054	0.029
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	0.0054	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	0.0054	0.0054
Mycobacterium ulcerans	hypothetical protein	0.0007	0	0.5
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0053	0.1868	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0053	0.1868	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0054	0.029
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0054	0.0054
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	0.0054	0.0054
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0009	0.0054	0.029
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	0.0054	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0009	0.0054	0.029
Echinococcus granulosus	FTZ F1 alpha	0.0009	0.0054	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0054	0.029
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0009	0.0054	0.029
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	0.0054	0.0054
Onchocerca volvulus		0.0053	0.1868	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0054	0.029
Echinococcus multilocularis	FTZ F1 alpha	0.0009	0.0054	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0054	0.029
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	0.0054	1
Schistosoma mansoni	coup transcription factor	0.0009	0.0054	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0009	0.0054	0.029
Onchocerca volvulus	Protein ultraspiracle homolog	0.0009	0.0054	0.029
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	0.0054	0.0054
Brugia malayi	photoreceptor-specific nuclear receptor	0.0009	0.0054	0.029
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	0.0054	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	0.0054	1
Loa Loa (eye worm)	tyrosinase 1	0.0053	0.1868	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0009	0.0054	0.029
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	0.0054	1
Onchocerca volvulus		0.0053	0.1868	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0009	0.0054	0.029
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0054	0.029
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1868	1
Onchocerca volvulus		0.0053	0.1868	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	0.0054	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0009	0.0054	0.029
Loa Loa (eye worm)	ShTK domain-containing protein	0.0053	0.1868	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0053	0.1868	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1868	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0009	0.0054	0.029
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	0.0054	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0054	0.029
Brugia malayi	ecdysteroid receptor	0.0009	0.0054	0.029
Onchocerca volvulus		0.0009	0.0054	0.029
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	0.0054	0.0054
Brugia malayi	steroid hormone receptor	0.0009	0.0054	0.029
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0009	0.0054	0.029
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0009	0.0054	0.029
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0054	0.029
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0053	0.1868	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0009	0.0054	0.029
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0054	0.029
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0053	0.1868	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0009	0.0054	0.029
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	0.0054	0.0054
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0054	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0054	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0054	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22 nM	BindingDB_Patents: In Vitro Assay. Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 µM and 25 µM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.	ChEMBL.	No reference

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

No literature references available for this target.

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Detailed information for compound 1964178