TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.415 | Formula: C16H22F4N2O4S
H donors: 4 H acceptors: 2 LogP: 1.32 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC[C@H](C(F)(F)F)Oc1cc(C[C@@H]2C[S+]([O-])C[C@@H]([C@H]2O)N)cc(c1N)F
InChi: 1S/C16H22F4N2O4S/c1-25-5-13(16(18,19)20)26-12-4-8(3-10(17)14(12)22)2-9-6-27(24)7-11(21)15(9)23/h3-4,9,11,13,15,23H,2,5-7,21-22H2,1H3/t9-,11+,13-,15+,27?/m1/s1
InChiKey: VLHAYZZEMIYRND-PVRJFLCWSA-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	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0049	1	1
Loa Loa (eye worm)	notch protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Brugia malayi	EGF-like domain containing protein	0.0016	0.025	0.025
Onchocerca volvulus		0.0049	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0049	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Brugia malayi	Peroxidasin	0.0049	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0049	1	1
Brugia malayi	Delta serrate ligand family protein	0.0016	0.025	0.025
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0049	1	1
Brugia malayi	GCC2 and GCC3 family protein	0.0016	0.025	0.025
Brugia malayi	notch-like transmembrane receptor	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Brugia malayi	EGF-like domain containing protein	0.0016	0.025	0.025
Brugia malayi	Animal haem peroxidase family protein	0.0049	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.025	0.025
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.025	0.025
Loa Loa (eye worm)	animal heme peroxidase	0.0049	1	1
Schistosoma mansoni	peroxidasin	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Leishmania major	cytochrome p450-like protein	0.0015	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Brugia malayi	EGF-like domain containing protein	0.0016	0.025	0.025
Brugia malayi	EGF-like domain containing protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Echinococcus granulosus	peroxidasin	0.0049	1	1
Echinococcus multilocularis	peroxidasin	0.0049	1	1
Brugia malayi	Cadherin domain containing protein	0.0016	0.025	0.025
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.025	0.025
Brugia malayi	Cadherin domain containing protein	0.0016	0.025	0.025
Brugia malayi	Animal haem peroxidase family protein	0.0049	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0016	0.025	0.025
Brugia malayi	Blistered cuticle protein 3	0.0049	1	1
Schistosoma mansoni	peroxidasin	0.0049	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0049	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0049	1	1
Loa Loa (eye worm)	Notch2	0.0016	0.025	0.025
Onchocerca volvulus	Peroxidase homolog	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Onchocerca volvulus	Peroxidase homolog	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Brugia malayi	EGF-like domain containing protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Giardia lamblia	High cysteine protein	0.0016	0.025	0.5
Brugia malayi	EGF-like domain containing protein	0.0016	0.025	0.025
Toxoplasma gondii	EGF family domain-containing protein	0.0016	0.025	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Brugia malayi	Muscle positioning protein 4	0.0016	0.025	0.025
Onchocerca volvulus	Dual oxidase homolog	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Brugia malayi	Animal haem peroxidase family protein	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Onchocerca volvulus		0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Onchocerca volvulus	Chorion peroxidase homolog	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Trypanosoma brucei	cytochrome P450, putative	0.0015	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Onchocerca volvulus	Peroxidasin homolog	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0016	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0049	1	1
Brugia malayi	EGF-like domain containing protein	0.0016	0.025	0.025

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 180 microL/min/mg	Clearance in mouse liver microsomes	ChEMBL.	23981898
IC50 (ADMET)	> 10 uM	Inhibition of CYP3A4 (unknown origin)	ChEMBL.	23981898
IC50 (binding)	= 150 uM	Inhibition of human BACE1	ChEMBL.	23981898

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: CHEMBL2425615

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 1785515