TDR Targets

Basic information

Technical information

TDR Targets ID: 519687
Name: 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl ]-6-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-g]i soquinoline
MW: 453.526 | Formula: C29H25F2N3
H donors: 0 H acceptors: 1 LogP: 6.37 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)CC12Cc3cnn(c3C=C2CCN(C1)c1ccccc1)c1ccc(cc1)F
InChi: 1S/C29H25F2N3/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-34(27-12-10-25(31)11-13-27)28(22)16-23(29)14-15-33(20-29)26-4-2-1-3-5-26/h1-13,16,19H,14-15,17-18,20H2
InChiKey: KHCJTDGBXVYTEN-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

4a-(4-fluorobenzyl)-1-(4-fluorophenyl)-6-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenyl-4,5,7,8-tetrahydropyrido[3,4-f]indazole
4a-(4-fluorobenzyl)-1-(4-fluorophenyl)-6-phenyl-4,5,7,8-tetrahydropyrido[3,4-f]indazole

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	Starlite/ChEMBL	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	aldo/keto reductase, putative	0.0032	0.8396	1
Giardia lamblia	Aldose reductase	0.0032	0.8396	0.5
Giardia lamblia	Aldose reductase	0.0032	0.8396	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Echinococcus granulosus	aldo keto reductase	0.0032	0.8396	0.8396
Echinococcus multilocularis	aldo keto reductase	0.0032	0.8396	0.8396
Loa Loa (eye worm)	oxidoreductase	0.0032	0.8396	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.8396	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0032	0.8396	1
Echinococcus granulosus	aldehyde reductase	0.0023	0.4972	0.4972
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Onchocerca volvulus		0.0032	0.8396	1
Entamoeba histolytica	hypothetical protein	0.0036	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0032	0.8396	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0009	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Schistosoma mansoni	pol-related	0.0032	0.8396	0.8396
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	1	1
Entamoeba histolytica	hypothetical protein	0.0036	1	1
Schistosoma mansoni	aldo-keto reductase	0.0032	0.8396	0.8396
Schistosoma mansoni	transcription factor LCR-F1	0.0036	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0032	0.8396	1
Echinococcus granulosus	aldo keto reductase	0.0032	0.8396	0.8396
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Echinococcus multilocularis	aldo keto reductase	0.0032	0.8396	0.8396
Loa Loa (eye worm)	oxidoreductase	0.0032	0.8396	1
Mycobacterium ulcerans	oxidoreductase	0.0032	0.8396	1
Entamoeba histolytica	hypothetical protein	0.0036	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Onchocerca volvulus		0.0032	0.8396	1
Mycobacterium leprae	Conserved hypothetical protein	0.0023	0.4972	0.5922
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Trypanosoma cruzi	aldo/keto reductase, putative	0.0032	0.8396	1
Onchocerca volvulus		0.0032	0.8396	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0032	0.8396	0.8396
Echinococcus granulosus	hypothetical protein	0.0032	0.8396	0.8396
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Mycobacterium tuberculosis	Probable oxidoreductase	0.0032	0.8396	1
Schistosoma mansoni	hypothetical protein	0.0036	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Entamoeba histolytica	aldose reductase, putative	0.0032	0.8396	0.8396
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Entamoeba histolytica	aldose reductase, putative	0.0032	0.8396	0.8396
Echinococcus multilocularis	aldo keto reductase	0.0032	0.8396	0.8396
Plasmodium falciparum	aldehyde reductase, putative	0.0009	0	0.5
Entamoeba histolytica	aldose reductase, putative	0.0032	0.8396	0.8396
Toxoplasma gondii	aldose reductase, putative	0.0032	0.8396	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Trypanosoma brucei	prostaglandin f synthase	0.0032	0.8396	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0009	0	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0032	0.8396	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0032	0.8396	1
Echinococcus multilocularis	aldehyde reductase	0.0023	0.4972	0.4972
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Onchocerca volvulus		0.0032	0.8396	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0032	0.8396	0.8396
Trichomonas vaginalis	aldo/keto reductase, putative	0.0032	0.8396	1
Entamoeba histolytica	hypothetical protein	0.0036	1	1
Leishmania major	prostaglandin f synthase, putative	0.0032	0.8396	1
Loa Loa (eye worm)	oxidoreductase	0.0032	0.8396	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0032	0.8396	0.8396
Trypanosoma cruzi	aldo-keto reductase	0.0032	0.8396	1
Echinococcus multilocularis	aldo keto reductase	0.0032	0.8396	0.8396
Plasmodium vivax	aldehyde reductase, putative	0.0009	0	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0032	0.8396	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0032	0.8396	1
Loa Loa (eye worm)	oxidoreductase	0.0032	0.8396	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0032	0.8396	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0032	0.8396	0.8396
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	1	1
Onchocerca volvulus		0.0032	0.8396	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.8396	0.8396
Leishmania major	aldo-keto reductase-like protein	0.0032	0.8396	1
Schistosoma mansoni	aldo-keto reductase	0.0032	0.8396	0.8396
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.8396	0.8396
Loa Loa (eye worm)	oxidoreductase	0.0032	0.8396	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1
Echinococcus granulosus	aldo keto reductase	0.0032	0.8396	0.8396
Onchocerca volvulus		0.0032	0.8396	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0032	0.8396	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 15 nM	Displacement of [3H]dexamethasone from human recombinant GR	ChEMBL.	18226897
Ki (binding)	= 15 nM	Displacement of [3H]dexamethasone from human recombinant GR	ChEMBL.	18226897
Ki (functional)	= 438 nM	Antagonist activity at GR (unknown origin) in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression	ChEMBL.	18226897
Ki (functional)	= 438 nM	Antagonist activity at GR (unknown origin) in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression	ChEMBL.	18226897

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: CHEMBL404192
PubChem: 11712150

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 519687