TDR Targets

Basic information

Technical information

TDR Targets ID: 1325032
Name: MLS000530735
MW: 457.445 | Formula: C24H22F3N3O3
H donors: 1 H acceptors: 3 LogP: 4.32 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cc2c(=O)c(c3cnn(c3)c3ccccc3)c(oc2c(c1O)CN(C)C)C(F)(F)F
InChi: 1S/C24H22F3N3O3/c1-4-14-10-17-21(32)19(15-11-28-30(12-15)16-8-6-5-7-9-16)23(24(25,26)27)33-22(17)18(20(14)31)13-29(2)3/h5-12,31H,4,13H2,1-3H3
InChiKey: IDOCQZWNPSZARR-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

SMR000135713
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-4H-chromen-4-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	thyroid hormone receptor	0.0318	1	1
Brugia malayi	Nuclear hormone receptor E75	0.015	0.4158	0.4158
Schistosoma mansoni	nuclear receptor nhr-48	0.015	0.4158	0.3532
Loa Loa (eye worm)	hypothetical protein	0.0318	1	1
Brugia malayi	conserved hypotetical protein	0.015	0.4158	0.4158
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0318	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0318	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0318	1	1
Schistosoma mansoni	nuclear receptor	0.015	0.4158	0.3532
Schistosoma mansoni	nuclear hormone receptor	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0	0.5
Schistosoma mansoni	zinc finger protein	0.015	0.4158	0.3532
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0318	1	1
Loa Loa (eye worm)	nuclear hormone receptor	0.015	0.4158	0.4158
Schistosoma mansoni	nuclear receptor	0.015	0.4158	0.3532
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0318	1	1
Brugia malayi	tailless protein	0.015	0.4158	0.4158
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.015	0.4158	0.3532
Loa Loa (eye worm)	hypothetical protein	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.4783	0.4783
Loa Loa (eye worm)	hypothetical protein	0.0286	0.8874	0.8874
Brugia malayi	photoreceptor-specific nuclear receptor	0.0318	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.8874	0.8073
Brugia malayi	nuclear hormone receptor	0.0318	1	1
Brugia malayi	nuclear receptor RXR	0.015	0.4158	0.4158
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0967	0.0967
Loa Loa (eye worm)	cytochrome P450 family protein	0.007	0.1373	0.1373
Schistosoma mansoni	nuclear hormone receptor	0.015	0.4158	0.3532
Brugia malayi	orphan nuclear receptor NR2E1	0.015	0.4158	0.4158
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0318	1	1
Brugia malayi	nuclear hormone receptor	0.015	0.4158	0.4158
Brugia malayi	ecdysone receptor	0.015	0.4158	0.4158
Loa Loa (eye worm)	nuclear receptor NHR-67	0.015	0.4158	0.4158
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0168	0.4783	0.4783
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.4783	0.4783
Loa Loa (eye worm)	hypothetical protein	0.0168	0.4783	0.4783
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0318	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0318	1	1
Brugia malayi	nuclear receptor NHR-67	0.015	0.4158	0.4158
Loa Loa (eye worm)	steroid hormone receptor	0.0318	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0318	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0318	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0318	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.015	0.4158	0.4158
Brugia malayi	steroid hormone receptor	0.0318	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0318	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0318	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.015	0.4158	0.4158
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0318	1	1
Leishmania major	hypothetical protein, conserved	0.003	0	0.5
Brugia malayi	hypothetical protein	0.0286	0.8874	0.8874
Echinococcus granulosus	ecdysone induced protein 78C	0.0318	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0168	0.4783	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0318	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0318	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0318	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0168	0.4783	0.4225
Onchocerca volvulus		0.015	0.4158	0.3532
Loa Loa (eye worm)	hypothetical protein	0.0318	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0318	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0318	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0318	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0318	1	1
Brugia malayi	hypothetical protein	0.015	0.4158	0.4158
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.015	0.4158	0.3532
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0318	1	1
Brugia malayi	hypothetical protein	0.0168	0.4783	0.4783
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.015	0.4158	0.3532
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Brugia malayi	nuclear receptor RXR	0.0168	0.4783	0.4783
Brugia malayi	nuclear hormone receptor family member nhr-6	0.015	0.4158	0.4158
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.015	0.4158	0.4158
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0318	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Loa Loa (eye worm)	hypothetical protein	0.0168	0.4783	0.4783
Brugia malayi	Nuclear hormone receptor E75	0.015	0.4158	0.4158
Onchocerca volvulus		0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0318	1	1
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0168	0.4783	0.1071
Echinococcus granulosus	FTZ F1 alpha	0.0318	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0318	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0318	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0168	0.4783	0.4783
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0318	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0318	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0168	0.4783	0.4783
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0168	0.4783	0.4225
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.015	0.4158	0.3532
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0318	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0318	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0318	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0318	1	1
Brugia malayi	hypothetical protein	0.015	0.4158	0.4158
Brugia malayi	nuclear receptor NHR-88	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0318	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0318	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0318	1	1
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.8874	0.8073
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0318	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0318	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0318	1	1
Brugia malayi	Cytochrome P450 family protein	0.007	0.1373	0.1373
Schistosoma mansoni	coup transcription factor	0.0318	1	1
Schistosoma mansoni	nuclear hormone receptor	0.015	0.4158	0.3532
Loa Loa (eye worm)	hypothetical protein	0.0168	0.4783	0.4783
Schistosoma mansoni	retinoic acid receptor RXR	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.4158	0.4158
Loa Loa (eye worm)	hypothetical protein	0.0318	1	1
Onchocerca volvulus		0.015	0.4158	0.3532
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0318	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0318	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0318	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0318	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0318	1	1
Loa Loa (eye worm)	DR-78	0.015	0.4158	0.4158
Brugia malayi	hypothetical protein	0.0168	0.4783	0.4783
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0318	1	1
Brugia malayi	nuclear receptor NHR-88	0.015	0.4158	0.4158
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0318	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0318	1	1
Loa Loa (eye worm)	hypothetical protein	0.0318	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 0.8913 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5733 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1465845

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1325032