TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.408 | Formula: C22H20F3N3O3
H donors: 2 H acceptors: 2 LogP: 4.54 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc2c1ccnc2)N[C@@H]1CC(C)(C)Oc2c1ccc(c2)OC(F)(F)F
InChi: 1S/C22H20F3N3O3/c1-21(2)11-18(16-7-6-14(10-19(16)31-21)30-22(23,24)25)28-20(29)27-17-5-3-4-13-12-26-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,27,28,29)/t18-/m1/s1
InChiKey: MZVVZQZAVDLFTI-GOSISDBHSA-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 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	transient receptor potential cation channel, subfamily V, member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	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
Loa Loa (eye worm)	hypothetical 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
Trypanosoma cruzi	cytochrome P450, putative	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
Candida albicans	cytochrome P450 556	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
Leishmania braziliensis	cytochrome p450-like protein	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
Leishmania major	cytochrome p450-like protein	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
Brugia malayi	Cytochrome P450 family protein	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 mexicana	cytochrome p450-like 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
Loa Loa (eye worm)	CYP4Cod1	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

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 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
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
Echinococcus granulosus	exocyst complex component 2	0.0036	0.1146	0.1085
Echinococcus multilocularis	hypothetical protein	0.0082	0.3224	0.3178
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0039	0.1264	1
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.1146	0.9014
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.0384	0.0384
Echinococcus multilocularis	transcription factor collier	0.0036	0.1146	0.1085
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0039	0.1264	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.1562	0.1503
Brugia malayi	Plexin repeat family protein	0.0197	0.8379	0.8368
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.1146	0.9014
Schistosoma mansoni	plexin	0.0197	0.8379	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3224	0.3224
Entamoeba histolytica	protein kinase domain containing protein	0.0046	0.1579	1
Schistosoma mansoni	hypothetical protein	0.0115	0.4679	0.5548
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0012	0.0069	0.0069
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0384	0.0318
Echinococcus multilocularis	semaphorin 5B	0.0082	0.3224	0.3178
Schistosoma mansoni	voltage-gated potassium channel	0.0016	0.024	0.0206
Schistosoma mansoni	hypothetical protein	0.0082	0.3224	0.3798
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1733	0.2002
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0036	0.1146	0.9014
Leishmania major	cytochrome p450-like protein	0.0019	0.0384	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.0384	0.5
Echinococcus granulosus	plexin a4	0.0233	1	1
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0036	0.1146	0.9014
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0069	0.0069
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0384	0.0318
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0036	0.1146	0.9014
Loa Loa (eye worm)	hypothetical protein	0.004	0.1316	0.1316
Brugia malayi	DNA-binding protein LAG-1	0.0036	0.1146	0.1085
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.0384	0.0384
Brugia malayi	hypothetical protein	0.0082	0.3224	0.3178
Echinococcus granulosus	transcription factor collier	0.0036	0.1146	0.1085
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.1562	0.1503
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.1146	0.9014
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3224	0.3224
Brugia malayi	IPT/TIG domain containing protein	0.0036	0.1146	0.1085
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0019	0.0384	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3224	0.3224
Schistosoma mansoni	plexin	0.0115	0.4679	0.5548
Loa Loa (eye worm)	hypothetical protein	0.0197	0.8379	0.8379
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.1146	0.9014
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0016	0.024	0.0172
Loa Loa (eye worm)	plexin A	0.0233	1	1
Schistosoma mansoni	hypothetical protein	0.0082	0.3224	0.3798
Echinococcus multilocularis	exocyst complex component 2	0.0036	0.1146	0.1085
Echinococcus granulosus	voltage gated potassium channel	0.0016	0.024	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1146	0.1146
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.0384	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0019	0.0384	0.5
Echinococcus multilocularis	plexin a4	0.0233	1	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.1562	0.1562
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3224	0.3224
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1146	0.1146
Schistosoma mansoni	hypothetical protein	0.0036	0.1146	0.1296
Brugia malayi	Probable exocyst complex component Sec5	0.0036	0.1146	0.1085
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.1146	0.9014
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1146	0.1146
Loa Loa (eye worm)	hypothetical protein	0.0016	0.024	0.024
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.1146	0.9014
Onchocerca volvulus		0.0197	0.8379	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.1562	0.1503
Loa Loa (eye worm)	sema domain-containing protein	0.0082	0.3224	0.3224
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.1146	0.9014
Schistosoma mansoni	fibrocystin l	0.0036	0.1146	0.1296
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1733	0.2002
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0016	0.024	0.0172
Schistosoma mansoni	voltage-gated potassium channel	0.0016	0.024	0.0206
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0012	0.0069	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3224	0.3224
Brugia malayi	hypothetical protein	0.0082	0.3224	0.3178
Schistosoma mansoni	semaphorin 5-related	0.0082	0.3224	0.3798
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3224	0.3224
Loa Loa (eye worm)	CYP4Cod1	0.0019	0.0384	0.0384
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0036	0.1146	0.9014
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1146	0.1146
Echinococcus granulosus	semaphorin 5B	0.0082	0.3224	0.3178
Echinococcus granulosus	semaphorin 1A	0.0082	0.3224	0.3178
Echinococcus multilocularis	voltage gated potassium channel	0.0016	0.024	0.0172
Brugia malayi	Sema domain containing protein	0.0082	0.3224	0.3178
Schistosoma mansoni	hypothetical protein	0.0036	0.1146	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0115	0.4679	0.4679
Brugia malayi	Sema domain containing protein	0.0082	0.3224	0.3178
Entamoeba histolytica	tyrosin kinase, putative	0.0046	0.1579	1
Loa Loa (eye worm)	sema domain-containing protein	0.0082	0.3224	0.3224
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0016	0.024	0.0172
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0036	0.1146	0.9014

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 140 microL/min/mg	Intrinsic clearance in human liver microsomes	ChEMBL.	25100568
IC50 (binding)	= 6 nM	Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay	ChEMBL.	25100568
IC50 (ADMET)	= 0.08 uM	Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs	ChEMBL.	25100568
IC50 (ADMET)	= 2.2 uM	Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs	ChEMBL.	25100568
Inhibition (binding)	= 96 %	Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as ph 5.0-induced calcium flux at 30 uM by FLIPR assay	ChEMBL.	25100568

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: CHEMBL3326576

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 926213