TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.454 | Formula: C26H22F3NO2
H donors: 0 H acceptors: 1 LogP: 5.98 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCC2CC1c1c2cccc1c1ccc(cc1)C(F)(F)F)OCc1ccccc1
InChi: 1S/C26H22F3NO2/c27-26(28,29)20-11-9-18(10-12-20)21-7-4-8-22-19-13-14-30(23(15-19)24(21)22)25(31)32-16-17-5-2-1-3-6-17/h1-12,19,23H,13-16H2
InChiKey: JCFVAGKBTMPXNT-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	geminin, DNA replication inhibitor	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	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.004	0.1564	0.6194
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0068	1
Schistosoma mansoni	follistatin	0.004	0.1564	0.1564
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Onchocerca volvulus		0.0059	0.2526	1
Brugia malayi	hypothetical protein	0.0059	0.2526	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0068	1
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.004	0.1564	0.6194
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0068	0.0068
Onchocerca volvulus		0.0059	0.2526	1
Schistosoma mansoni	organic anion transporter	0.0059	0.2526	0.2526
Onchocerca volvulus		0.0059	0.2526	1
Brugia malayi	hypothetical protein	0.0059	0.2526	1
Trypanosoma brucei	cyclophilin, putative	0.001	0	0.5
Brugia malayi	sodium-independent organic anion transporter family protein	0.0059	0.2526	1
Echinococcus multilocularis	follistatin	0.004	0.1564	0.1564
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2526	1
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.004	0.1564	0.6194
Schistosoma mansoni	organic anion transporter	0.0059	0.2526	0.2526
Entamoeba histolytica	P-glycoprotein-2	0.0011	0.0068	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Trypanosoma brucei	cyclophilin type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Trypanosoma brucei	cyclophilin 15, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2526	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0068	1
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0068	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2526	1
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0068	1
Mycobacterium leprae	Probable peptidyl-prolyl cis-trans isomerase PpiA (PPIase A) (Rotamase A)	0.001	0	0.5
Brugia malayi	multidrug resistance protein 3	0.0011	0.0068	0.027
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0068	0.0068
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0068	0.0068
Schistosoma mansoni	agrin	0.004	0.1564	0.1564
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0068	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0068	1
Onchocerca volvulus		0.0059	0.2526	1
Echinococcus multilocularis	geminin	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.1564	0.6194
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2526	1
Echinococcus multilocularis	agrin	0.004	0.1564	0.1564
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0068	1
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0068	1
Trichomonas vaginalis	abcb9, putative	0.0011	0.0068	1
Mycobacterium ulcerans	peptidyl-prolyl cis-trans isomerase B PpiB	0.001	0	0.5
Entamoeba histolytica	P-glycoprotein-1	0.0011	0.0068	1
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0068	0.0068
Leishmania major	p-glycoprotein	0.0011	0.0068	1
Trichomonas vaginalis	abcb9, putative	0.0011	0.0068	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0068	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0068	1
Onchocerca volvulus		0.004	0.1564	0.6194
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.004	0.1564	0.6194
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0068	1
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0068	0.027
Giardia lamblia	Peptidyl-prolyl cis-trans isomerase B precursor	0.001	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0068	1
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.1564	0.6194
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0059	0.2526	0.2526
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0059	0.2526	0.2526
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.004	0.1564	0.6194
Onchocerca volvulus	Putative organic anion transporter	0.0059	0.2526	1
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.004	0.1564	0.6194
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0068	1
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Brugia malayi	SPARC precursor	0.004	0.1564	0.6194
Trypanosoma brucei	cyclophilin type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0011	0.0068	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0068	0.027
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0068	0.0068
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0068	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0068	1
Entamoeba histolytica	P-glycoprotein-5	0.0011	0.0068	1
Trypanosoma cruzi	MFS transporter, putative	0.0059	0.2526	1
Onchocerca volvulus		0.0011	0.0068	0.027
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Toxoplasma gondii	transporter, major facilitator family protein	0.0059	0.2526	1
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0068	1
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0068	0.0068
Trypanosoma brucei	cyclophilin type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0068	0.0068
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, cyclophilin-binding (cyp)	0.001	0	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0068	0.0068
Trypanosoma brucei	cyclophilin type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0245
Trypanosoma brucei	cyclophilin type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Onchocerca volvulus	Putative organic anion transporter	0.0059	0.2526	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2526	1
Plasmodium falciparum	multidrug resistance protein 1	0.0011	0.0068	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0068	1
Mycobacterium leprae	Probable peptidyl-prolyl cis-trans isomerase B PpiB (Cyclopphilin) (Ppiase) (Rotamase) (Peptidylprolyl isomerase)	0.001	0	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.0011	0.0068	1
Trypanosoma brucei	RNA-binding protein, putative	0.001	0	0.5
Trypanosoma brucei	cyclophilin a	0.001	0	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0068	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2526	1
Brugia malayi	sodium-independent organic anion transporter family protein	0.0059	0.2526	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0011	0.0068	0.027
Entamoeba histolytica	P-glycoprotein-2, putative	0.0011	0.0068	1
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.004	0.1564	0.6194
Trypanosoma brucei	cyclophilin, putative	0.001	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0068	1
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Echinococcus granulosus	follistatin	0.004	0.1564	0.1564
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0011	0.0062	0.0062
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0068	0.0068
Entamoeba histolytica	P-glyco protein 6, putative	0.0011	0.0068	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0011	0.0068	0.5
Toxoplasma gondii	protease inhibitor PI2	0.004	0.1564	0.6194
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0011	0.0068	0.027
Brugia malayi	prostaglandin transporter	0.0059	0.2526	1
Brugia malayi	secreted modular calcium-binding protein 1	0.004	0.1564	0.6194
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0059	0.2526	0.2526
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0068	0.0068
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0011	0.0068	0.027
Onchocerca volvulus		0.0059	0.2526	1
Onchocerca volvulus	Putative organic anion transporter	0.0059	0.2526	1
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative	0.001	0	0.5
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.004	0.1564	0.6194
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0059	0.2526	0.2526
Entamoeba histolytica	P-glycoprotein-2	0.0011	0.0068	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0011	0.0068	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0068	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0068	0.0068
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0068	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0011	0.0068	0.027
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.004	0.1564	0.6194
Trypanosoma brucei	cyclophilin-type peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.001	0	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0068	0.0068
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.0068	1
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0068	1
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.004	0.1564	0.6194
Schistosoma mansoni	smdr2	0.0011	0.0068	0.0068
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0011	0.0068	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0068	0.0068
Trypanosoma brucei	Peptidyl-prolyl cis-trans isomerase C, mitochondrial, putative	0.001	0	0.5
Giardia lamblia	Peptidyl-prolyl cis-trans isomerase B precursor	0.001	0	0.5
Brugia malayi	sodium-independent organic anion transporter family protein	0.0059	0.2526	1
Brugia malayi	ABC transporter family protein	0.0011	0.0068	0.027
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trichomonas vaginalis	abcb9, putative	0.0011	0.0068	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2526	1
Echinococcus granulosus	agrin	0.004	0.1564	0.1564
Echinococcus multilocularis	ATP binding cassette sub family B	0.0011	0.0062	0.0062
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.0068	1
Loa Loa (eye worm)	agrin synaptic family protein	0.004	0.1564	0.6194
Mycobacterium ulcerans	peptidyl-prolyl cis-trans isomerase A, PpiA	0.001	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0068	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0068	0.0068
Trichomonas vaginalis	taga, putative	0.0011	0.0068	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0068	0.0068
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0059	0.2526	1
Echinococcus multilocularis	expressed protein	0.004	0.1564	0.1564
Loa Loa (eye worm)	hypothetical protein	0.004	0.1564	0.6194

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0046 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	125.8925 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	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

ChEMBL: CHEMBL1704337

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 1529484