TDR Targets

Basic information

Technical information

TDR Targets ID: 1801091
Name: (2E)-2-[[2-(3-imidazol-1-ylpropoxy)phenyl]met hylidene]-3H-inden-1-one
MW: 344.406 | Formula: C22H20N2O2
H donors: 0 H acceptors: 2 LogP: 3.84 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C1/C(=C/c2ccccc2OCCCn2cncc2)/Cc2c1cccc2
InChi: 1S/C22H20N2O2/c25-22-19(14-17-6-1-3-8-20(17)22)15-18-7-2-4-9-21(18)26-13-5-11-24-12-10-23-16-24/h1-4,6-10,12,15-16H,5,11,13-14H2/b19-15+
InChiKey: GNSPUDULHOMIMP-XDJHFCHBSA-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

(2E)-2-[[2-(3-imidazol-1-ylpropoxy)phenyl]methylene]indan-1-one
(2E)-2-[[2-[3-(1-imidazolyl)propoxy]phenyl]methylene]-1-indanone
(2E)-2-[2-(3-imidazol-1-ylpropoxy)benzylidene]indan-1-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 19, subfamily A, polypeptide 1	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
Trypanosoma cruzi	cytochrome P450, putative	cytochrome P450, family 19, subfamily A, polypeptide 1	503 aa	425 aa	18.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	lipase	0.0042	0.0058	1
Loa Loa (eye worm)	lipase	0.2214	1	1
Trichomonas vaginalis	lipase containing protein, putative	0.2214	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0029	0	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.0058	0.5
Brugia malayi	Cytochrome P450 family protein	0.0047	0.0081	0.0081
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0029	0	0.5
Leishmania major	hypothetical protein, conserved	0.0042	0.0058	0.0058
Entamoeba histolytica	lipase, putative	0.0042	0.0058	0.5
Trypanosoma brucei	lipase, putative	0.0042	0.0058	0.0058
Trypanosoma cruzi	lipase-like protein, putative	0.0042	0.0058	0.0058
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0058	0.0058
Entamoeba histolytica	hypothetical protein	0.0042	0.0058	0.5
Trypanosoma brucei	Triglyceride lipase, putative	0.0042	0.0058	0.0058
Trypanosoma brucei	Triglyceride lipase, putative	0.0042	0.0058	0.0058
Trypanosoma cruzi	lipase domain protein, putative	0.0042	0.0058	0.0058
Plasmodium falciparum	lipase, putative	0.0042	0.0058	0.5
Toxoplasma gondii	lipase	0.0042	0.0058	1
Trypanosoma cruzi	lipase, putative	0.0042	0.0058	0.0058
Trypanosoma cruzi	Lipase (class 3), putative	0.0042	0.0058	0.0058
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0058	0.0058
Toxoplasma gondii	lipase	0.0042	0.0058	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0047	0.0081	0.0081
Trypanosoma cruzi	lipase, putative	0.0042	0.0058	0.0058
Trypanosoma brucei	triacylglycerol lipase, putative	0.0042	0.0058	0.0058
Trypanosoma cruzi	lipase, putative	0.0042	0.0058	0.0058
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0029	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0029	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0087	0.0266	0.0266
Entamoeba histolytica	lipase, putative	0.0042	0.0058	0.5
Trypanosoma brucei	lipase domain protein, putative	0.0042	0.0058	0.0058
Leishmania major	hypothetical protein, unknown function	0.0042	0.0058	0.0058
Entamoeba histolytica	hypothetical protein	0.0042	0.0058	0.5
Entamoeba histolytica	lipase, putative	0.0042	0.0058	0.5
Toxoplasma gondii	lipase	0.0042	0.0058	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0029	0	0.5
Trypanosoma cruzi	lipase, putative	0.0042	0.0058	0.0058
Loa Loa (eye worm)	cytochrome P450 family protein	0.0087	0.0266	0.0266
Entamoeba histolytica	hypothetical protein	0.0042	0.0058	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0029	0	0.5
Leishmania major	hypothetical protein, conserved	0.0042	0.0058	0.0058
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.0042	0.0058	0.0058
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0029	0	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0047	0.0081	1
Trypanosoma cruzi	hypothetical protein, conserved	0.2214	1	1
Schistosoma mansoni	lipase	0.0042	0.0058	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0029	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0029	0	0.5
Leishmania major	cytochrome p450-like protein	0.0047	0.0081	0.0081
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0029	0	0.5
Trichomonas vaginalis	lipase containing protein, putative	0.2214	1	1
Brugia malayi	Lipase family protein	0.0042	0.0058	0.0058
Trypanosoma brucei	cytochrome P450, putative	0.0047	0.0081	0.0081
Entamoeba histolytica	hypothetical protein	0.0042	0.0058	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0029	0	0.5
Leishmania major	class 3 lipase, putative	0.0042	0.0058	0.0058
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0029	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.2214	1	1
Leishmania major	lipase domain protein, putative	0.0042	0.0058	0.0058
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0029	0	0.5
Giardia lamblia	hypothetical protein	0.0042	0.0058	0.5
Mycobacterium leprae	putative cytochrome p450	0.0029	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0047	0.0081	0.0081
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0058	0.0058
Brugia malayi	Lipase family protein	0.0042	0.0058	0.0058
Entamoeba histolytica	hypothetical protein	0.0042	0.0058	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0029	0	0.5
Leishmania major	hypothetical protein, conserved	0.0042	0.0058	0.0058
Loa Loa (eye worm)	CYP4Cod1	0.0047	0.0081	0.0081
Brugia malayi	Lipase family protein	0.0042	0.0058	0.0058
Trypanosoma brucei	lipase domain protein, putative	0.2214	1	1
Giardia lamblia	hypothetical protein	0.0042	0.0058	0.5
Trypanosoma cruzi	lipase, putative	0.0042	0.0058	0.0058
Loa Loa (eye worm)	lipase	0.0042	0.0058	0.0058
Leishmania major	lipase, putative	0.0042	0.0058	0.0058
Entamoeba histolytica	hypothetical protein	0.0042	0.0058	0.5
Trypanosoma brucei	Lipase (class 3), putative	0.0042	0.0058	0.0058
Entamoeba histolytica	lipase, putative	0.0042	0.0058	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0029	0	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0029	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0058	0.0058
Giardia lamblia	Hypothetical protein	0.0042	0.0058	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0029	0	0.5
Loa Loa (eye worm)	lipase	0.0042	0.0058	0.0058
Trypanosoma brucei	lipase-like protein, putative	0.0042	0.0058	0.0058
Trypanosoma cruzi	Triglyceride lipase, putative	0.0042	0.0058	0.0058
Leishmania major	lipase, putative;with=GeneDB:LinJ31_V3.0860	0.0042	0.0058	0.0058
Trypanosoma brucei	lipase domain protein, putative	0.2214	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0058	0.5
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.2214	1	1
Leishmania major	lipase precursor-like protein	0.0042	0.0058	0.0058
Brugia malayi	Cytochrome P450 family protein	0.0047	0.0081	0.0081
Trypanosoma cruzi	lipase domain protein, putative	0.0042	0.0058	0.0058
Entamoeba histolytica	hypothetical protein	0.0042	0.0058	0.5
Trypanosoma cruzi	lipase, putative	0.0042	0.0058	0.0058
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0029	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0029	0	0.5
Brugia malayi	Lipase family protein	0.0042	0.0058	0.0058
Giardia lamblia	Hypothetical protein	0.0042	0.0058	0.5
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.2214	1	1
Onchocerca volvulus		0.2214	1	1
Giardia lamblia	Hypothetical protein	0.0042	0.0058	0.5
Leishmania major	hypothetical protein, unknown function	0.0042	0.0058	0.0058
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0029	0	0.5
Leishmania major	hypothetical protein, conserved	0.2214	1	1
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.0042	0.0058	0.0058
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0029	0	0.5
Trypanosoma cruzi	lipase, putative	0.0042	0.0058	0.0058
Loa Loa (eye worm)	cytochrome P450 family protein	0.0047	0.0081	0.0081
Trypanosoma cruzi	cytochrome P450, putative	0.0047	0.0081	0.0081
Trypanosoma cruzi	lipase, putative	0.0042	0.0058	0.0058

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.1 uM	Inhibition of Homo sapiens (human) aromatase assessed as 3H2O formation using [1beta,2beta-3H]testosterone as substrate by liquid scintillation counting analysis	ChEMBL.	No reference
Ratio IC50 (binding)	= 26.6	Ratio of aminoglutethimide IC50 to compound IC50 for Homo sapiens (human) aromatase	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: CHEMBL2235952

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 1801091