TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 317.384 | Formula: C20H19N3O
H donors: 0 H acceptors: 1 LogP: 3.72 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)n(c1ccc(cc1)C)c(c2)Cn1cncc1
InChi: 1S/C20H19N3O/c1-15-3-6-17(7-4-15)23-18(13-22-10-9-21-14-22)11-16-5-8-19(24-2)12-20(16)23/h3-12,14H,13H2,1-2H3
InChiKey: JQNBDHRTXJTFRI-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	cytochrome P450, family 19, subfamily A, polypeptide 1	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

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
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0051	0.0051
Entamoeba histolytica	P-glycoprotein-5	0.0023	0.0051	0.5
Loa Loa (eye worm)	hypothetical protein	0.0466	0.1662	0.1662
Mycobacterium ulcerans	carboxylesterase, LipT	0.0466	0.1662	0.2354
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0023	0.0051	0.0155
Schistosoma mansoni	multidrug resistance protein	0.0023	0.0051	0.0051
Brugia malayi	MH2 domain containing protein	0.0132	0.0448	0.0448
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0023	0.0051	0.0155
Brugia malayi	hypothetical protein	0.0167	0.0576	0.0576
Trichomonas vaginalis	taga, putative	0.0023	0.0051	0.0155
Brugia malayi	SWIRM domain containing protein	0.0114	0.038	0.038
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0114	0.038	0.5
Brugia malayi	hypothetical protein	0.0466	0.1662	0.1662
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0023	0.0051	0.0155
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0023	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0114	0.038	0.038
Echinococcus granulosus	multidrug resistance protein 1	0.0023	0.0051	0.0051
Echinococcus multilocularis	neuroligin	0.0466	0.1662	0.1662
Echinococcus granulosus	acetylcholinesterase	0.276	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0023	0.0051	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0023	0.0051	0.0155
Brugia malayi	Carboxylesterase family protein	0.0466	0.1662	0.1662
Echinococcus multilocularis		0.0114	0.038	0.038
Echinococcus granulosus	BC026374 protein S09 family	0.0466	0.1662	0.1662
Schistosoma mansoni	smdr2	0.0023	0.0051	0.0051
Echinococcus granulosus	neuroligin	0.0466	0.1662	0.1662
Trichomonas vaginalis	ABC transporter, putative	0.0023	0.0051	0.0155
Loa Loa (eye worm)	multidrug resistance protein 3	0.0023	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0051	0.0051
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0114	0.038	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0114	0.038	0.038
Brugia malayi	Carboxylesterase family protein	0.0466	0.1662	0.1662
Trichomonas vaginalis	abcb9, putative	0.0023	0.0051	0.0155
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0114	0.038	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0023	0.0051	0.0155
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0051	0.0051
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0023	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0576	0.0576
Plasmodium vivax	hypothetical protein, conserved	0.0114	0.038	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1612	0.5828	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0114	0.038	0.0613
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0114	0.038	0.038
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0466	0.1662	0.1662
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0023	0.0051	0.0155
Echinococcus multilocularis	ATP binding cassette sub family B	0.0023	0.005	0.005
Brugia malayi	ABC transporter family protein	0.0023	0.0051	0.0051
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0023	0.0051	0.0155
Onchocerca volvulus		0.0466	0.1662	1
Loa Loa (eye worm)	carboxylesterase	0.276	1	1
Echinococcus granulosus	acetylcholinesterase	0.276	1	1
Loa Loa (eye worm)	hypothetical protein	0.0466	0.1662	0.1662
Plasmodium falciparum	protoporphyrinogen oxidase	0.0114	0.038	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0466	0.1662	0.1662
Trichomonas vaginalis	ABC transporter, putative	0.0023	0.0051	0.0155
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0051	0.0051
Echinococcus multilocularis	multidrug resistance protein 1	0.0023	0.0051	0.0051
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0114	0.038	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0023	0.0051	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0051	0.0051
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0114	0.038	0.038
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0114	0.038	1
Leishmania major	UDP-galactopyranose mutase	0.0114	0.038	1
Loa Loa (eye worm)	hypothetical protein	0.0466	0.1662	0.1662
Echinococcus multilocularis	carboxylesterase 5A	0.276	1	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0114	0.038	1
Entamoeba histolytica	P-glycoprotein-2	0.0023	0.0051	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0023	0.0051	0.0155
Entamoeba histolytica	P-glycoprotein 5, putative	0.0023	0.0051	0.5
Onchocerca volvulus		0.0466	0.1662	1
Plasmodium vivax	hypothetical protein, conserved	0.0114	0.038	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0023	0.0051	0.0155
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0114	0.038	0.038
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0114	0.038	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0114	0.038	0.038
Echinococcus multilocularis	multidrug resistance protein 1	0.0023	0.0051	0.0051
Schistosoma mansoni	amine oxidase	0.0114	0.038	0.038
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0466	0.1662	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0023	0.0051	0.0155
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0114	0.038	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0023	0.0051	0.0155
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0466	0.1662	0.1662
Echinococcus granulosus	multidrug resistance protein 1	0.0016	0.0026	0.0026
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1499	0.5415	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0023	0.0051	0.0155
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0114	0.038	0.038
Loa Loa (eye worm)	hypothetical protein	0.0114	0.038	0.038
Echinococcus multilocularis	acetylcholinesterase	0.276	1	1
Entamoeba histolytica	P-glycoprotein-1	0.0023	0.0051	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0023	0.0051	0.0155
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0023	0.0051	0.0155
Onchocerca volvulus		0.0114	0.038	0.204
Echinococcus multilocularis	para nitrobenzyl esterase	0.0466	0.1662	0.1662
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0023	0.0051	0.0155
Loa Loa (eye worm)	hypothetical protein	0.276	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0466	0.1662	1
Loa Loa (eye worm)	hypothetical protein	0.0466	0.1662	0.1662
Echinococcus multilocularis	multidrug resistance protein 1	0.0016	0.0026	0.0026
Schistosoma mansoni	acetylcholinesterase	0.0466	0.1662	0.1662
Echinococcus granulosus	carboxylesterase 5A	0.276	1	1
Brugia malayi	multidrug resistance protein 3	0.0023	0.0051	0.0051
Schistosoma mansoni	multidrug resistance protein	0.0023	0.0051	0.0051
Schistosoma mansoni	multidrug resistance protein	0.0023	0.0051	0.0051
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0466	0.1662	0.3003
Mycobacterium tuberculosis	Possible oxidoreductase	0.0114	0.038	0.0613
Schistosoma mansoni	gliotactin	0.0466	0.1662	0.1662
Loa Loa (eye worm)	carboxylesterase	0.0466	0.1662	0.1662
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0466	0.1662	0.1662
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0023	0.0051	0.0155
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1612	0.5828	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0466	0.1662	0.1662
Onchocerca volvulus		0.0466	0.1662	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0023	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0114	0.038	0.038
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0023	0.0051	0.0155
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0466	0.1662	0.1662
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0023	0.0051	0.0155
Brugia malayi	Carboxylesterase family protein	0.0466	0.1662	0.1662
Trichomonas vaginalis	abcb9, putative	0.0023	0.0051	0.0155
Echinococcus multilocularis	acetylcholinesterase	0.276	1	1
Onchocerca volvulus		0.0466	0.1662	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0023	0.0051	0.0051
Loa Loa (eye worm)	acetylcholinesterase 1	0.276	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0023	0.0051	0.0051
Entamoeba histolytica	P-glycoprotein-2, putative	0.0023	0.0051	0.5
Toxoplasma gondii	histone lysine-specific demethylase	0.0114	0.038	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.038	0.038
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0023	0.0051	0.0155
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0023	0.0051	0.0155
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0466	0.1662	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0023	0.005	0.005
Onchocerca volvulus		0.0466	0.1662	1
Brugia malayi	Carboxylesterase family protein	0.0466	0.1662	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0466	0.1662	0.1662
Loa Loa (eye worm)	hypothetical protein	0.276	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0466	0.1662	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0466	0.1662	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0114	0.038	0.038
Loa Loa (eye worm)	hypothetical protein	0.0466	0.1662	0.1662
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.0448	0.0448
Brugia malayi	Carboxylesterase family protein	0.276	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0023	0.0051	0.0051
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0023	0.0051	0.0051
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0466	0.1662	0.3003
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0023	0.0051	0.0155
Echinococcus granulosus	multidrug resistance protein 1	0.0016	0.0026	0.0026
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0051	0.0051
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0114	0.038	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.0448	0.0448
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0466	0.1662	0.3003
Loa Loa (eye worm)	hypothetical protein	0.0114	0.038	0.038
Brugia malayi	hypothetical protein	0.0114	0.038	0.038
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0114	0.038	0.038
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0023	0.0051	0.0155
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0023	0.0051	0.0155
Trichomonas vaginalis	abcb9, putative	0.0023	0.0051	0.0155
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0023	0.0051	0.0155
Echinococcus granulosus	para nitrobenzyl esterase	0.0466	0.1662	0.1662
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0023	0.005	0.005
Schistosoma mansoni	amine oxidase	0.0114	0.038	0.038
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.276	1	1
Onchocerca volvulus		0.0167	0.0576	0.3256
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0051	0.0051
Loa Loa (eye worm)	carboxylesterase	0.0466	0.1662	0.1662

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 57.43 nM	Inhibition of human placental microsome aromatase after 30 mins by ELISA	ChEMBL.	23403081
Ratio IC50 (binding)	= 0.2878	Ratio of letrozole IC50 to compound IC50 for human placental microsome aromatase	ChEMBL.	23403081

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: CHEMBL2336851

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1735671