TDR Targets

Basic information

Technical information

TDR Targets ID: 339010
Name: 3-[(1E)-1-(5-fluoro-2,3-dihydroinden-1-yliden e)ethyl]pyridine
MW: 239.287 | Formula: C16H14FN
H donors: 0 H acceptors: 1 LogP: 3.76 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc2c(c1)CC/C/2=C(\c1cccnc1)/C
InChi: 1S/C16H14FN/c1-11(13-3-2-8-18-10-13)15-6-4-12-9-14(17)5-7-16(12)15/h2-3,5,7-10H,4,6H2,1H3/b15-11+
InChiKey: ODPLNTNLMCPYEL-RVDMUPIBSA-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

3-[(1E)-1-(5-fluoroindan-1-ylidene)ethyl]pyridine
3-[(1E)-1-(5-fluoro-1-indanylidene)ethyl]pyridine
(3-Pyridylmethylene)indane 38a

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 11, subfamily B, polypeptide 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	cytochrome p450 superfamily protein	Get druggable targets OG5_134469	All targets in OG5_134469
Neospora caninum	Os02g0824100 protein, related	Get druggable targets OG5_134469	All targets in OG5_134469

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
Mycobacterium tuberculosis	Probable oxidoreductase	0.0374	0.5604	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0374	0.5604	0.5
Loa Loa (eye worm)	oxidoreductase	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0374	0.5604	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.0374	0.5604	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase	0.0374	0.5604	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Onchocerca volvulus		0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Echinococcus multilocularis	aldo keto reductase	0.0374	0.5604	1
Loa Loa (eye worm)	oxidoreductase	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Loa Loa (eye worm)	oxidoreductase	0.0374	0.5604	0.5
Loa Loa (eye worm)	oxidoreductase	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Schistosoma mansoni	aldo-keto reductase	0.0374	0.5604	0.5
Mycobacterium ulcerans	oxidoreductase	0.0374	0.5604	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Trypanosoma brucei	prostaglandin f synthase	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Onchocerca volvulus		0.0374	0.5604	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0374	0.5604	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Leishmania major	aldo-keto reductase-like protein	0.0374	0.5604	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0374	0.5604	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.0374	0.5604	0.5
Onchocerca volvulus		0.0374	0.5604	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0374	0.5604	0.5
Schistosoma mansoni	pol-related	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase	0.0374	0.5604	1
Entamoeba histolytica	aldose reductase, putative	0.0374	0.5604	0.5
Echinococcus granulosus	hypothetical protein	0.0374	0.5604	1
Onchocerca volvulus		0.0374	0.5604	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Onchocerca volvulus		0.0374	0.5604	0.5
Entamoeba histolytica	aldose reductase, putative	0.0374	0.5604	0.5
Loa Loa (eye worm)	oxidoreductase	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Entamoeba histolytica	aldose reductase, putative	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0374	0.5604	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase	0.0374	0.5604	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Loa Loa (eye worm)	hypothetical protein	0.0374	0.5604	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase	0.0374	0.5604	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0374	0.5604	0.5
Onchocerca volvulus		0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Giardia lamblia	Aldose reductase	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Leishmania major	prostaglandin f synthase, putative	0.0374	0.5604	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase	0.0374	0.5604	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0374	0.5604	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1
Schistosoma mansoni	aldo-keto reductase	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0374	0.5604	1
Giardia lamblia	Aldose reductase	0.0374	0.5604	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0374	0.5604	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0374	0.5604	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0374	0.5604	0.5
Echinococcus granulosus	aldo keto reductase	0.0374	0.5604	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0374	0.5604	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	nM	In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound; nd is not determined	ChEMBL.	15743198
IC50 (binding)	ND 0 nM	In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound	ChEMBL.	15743198
IC50 (binding)	0 nM	In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound; nd is not determined	ChEMBL.	15743198
IC50 (binding)	= 96 nM	In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound	ChEMBL.	15743198
IC50 (binding)	= 96 nM	In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound	ChEMBL.	15743198
Inhibition (binding)	= 67 %	In vitro inhibition of human CYP11B2 expressed in Schizosaccharomyces pombe incubated with 100 nM of substrate deoxycorticosterone in presence of 500 nM of compound	ChEMBL.	15743198
Inhibition (binding)	= 67 %	In vitro inhibition of human CYP11B2 expressed in Schizosaccharomyces pombe incubated with 100 nM of substrate deoxycorticosterone in presence of 500 nM of compound	ChEMBL.	15743198
Inhibition (binding)	= 159 %	In vitro inhibition of human CYP17 expressed in Escherichia coli incubated with 2.5 uM of substrate progesterone in presence of 2.5 uM of compound	ChEMBL.	15743198
Inhibition (binding)	= 159 %	In vitro inhibition of human CYP17 expressed in Escherichia coli incubated with 2.5 uM of substrate progesterone in presence of 2.5 uM of compound	ChEMBL.	15743198
Selectivity ratio (binding)	= 1.7	In vitro IC50 ratio of the compound against human CYP11B1 to that of human CYP11B2	ChEMBL.	15743198

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: CHEMBL194047
PubChem: 6539814

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 339010