TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 291.322 | Formula: C18H14FN3
H donors: 0 H acceptors: 1 LogP: 3.48 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)n1c(Cn2cncc2)cc2c1cccc2
InChi: 1S/C18H14FN3/c19-15-5-7-16(8-6-15)22-17(12-21-10-9-20-13-21)11-14-3-1-2-4-18(14)22/h1-11,13H,12H2
InChiKey: WSSLWHMGJGKKSA-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)	acetylcholinesterase 1	0.14	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0236	0.1647	0.1647
Entamoeba histolytica	hypothetical protein	0.0035	0.0199	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0058	0.0058
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0295	0.0277
Loa Loa (eye worm)	hypothetical protein	0.001	0.0022	0.0004
Echinococcus multilocularis	para nitrobenzyl esterase	0.0236	0.1647	0.1647
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0022	0.0022
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0295	0.0277
Onchocerca volvulus		0.0236	0.1647	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.001	0.0021	0.0021
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0199	0.0199
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0185	0.0167
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0022
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.0135
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0019	0.0019
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0389	0.0371
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0199	0.0199
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1647	0.1631
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0019	0.0019
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1647	0.1631
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0022	0.0135
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.001	0.0022	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.0135
Brugia malayi	hypothetical protein	0.0035	0.0199	0.018
Schistosoma mansoni	BC026374 protein (S09 family)	0.0236	0.1647	0.1631
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0389	0.0371
Loa Loa (eye worm)	carboxylesterase	0.0236	0.1647	0.1631
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0058	0.0039
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0236	0.1647	1
Leishmania major	p-glycoprotein	0.001	0.0022	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0236	0.1647	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0021	0.0003
Echinococcus granulosus	carboxylesterase 5A	0.14	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.0135
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0019	0.0019
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.0135
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0022	0.0022
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0389	0.0371
Plasmodium falciparum	multidrug resistance protein 1	0.001	0.0022	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0022
Echinococcus multilocularis	neuroligin	0.0236	0.1647	0.1647
Onchocerca volvulus		0.0236	0.1647	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0058	0.0039
Echinococcus multilocularis	carboxylesterase 5A	0.14	1	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1647	0.1631
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0022	0.0022
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0389	0.0371
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0022	0.0135
Schistosoma mansoni	hypothetical protein	0.0015	0.0058	0.0039
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0022	0.0022
Brugia malayi	multidrug resistance protein 3	0.001	0.0022	0.0004
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0019	0.0019
Echinococcus granulosus	acetylcholinesterase	0.14	1	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0389	0.0389
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0058	0.0058
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.001	0.0022	0.0004
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.14	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.0135
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0019	0.0019
Loa Loa (eye worm)	carboxylesterase	0.0236	0.1647	0.1631
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0022	0.0022
Schistosoma mansoni	multidrug resistance protein	0.001	0.0022	0.0004
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0019	0.0019
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0.0022	0.5
Trichomonas vaginalis	abcb9, putative	0.001	0.0022	0.0135
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0389	0.0389
Echinococcus granulosus	acetylcholinesterase	0.14	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0019	0.0019
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0058	0.0039
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0058	0.0058
Schistosoma mansoni	multidrug resistance protein	0.001	0.0022	0.0004
Schistosoma mansoni	acetylcholinesterase	0.0236	0.1647	0.1631
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.0135
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.0135
Brugia malayi	Carboxylesterase family protein	0.0236	0.1647	0.1631
Loa Loa (eye worm)	carboxylesterase	0.14	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0022
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0236	0.1647	0.1631
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0236	0.1647	1
Trichomonas vaginalis	taga, putative	0.001	0.0022	0.0135
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0389	0.0371
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.0135
Onchocerca volvulus		0.0236	0.1647	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0236	0.1647	0.1631
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0295	0.0277
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0022	0.0135
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0236	0.1647	0.1631
Loa Loa (eye worm)	hypothetical protein	0.14	1	1
Trichomonas vaginalis	abcb9, putative	0.001	0.0022	0.0135
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0019	0.0019
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0022	0.0022
Trichomonas vaginalis	abcb9, putative	0.001	0.0022	0.0135
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0389	0.0371
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0389	0.0371
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0019	0.0019
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0199	0.018
Brugia malayi	Carboxylesterase family protein	0.0236	0.1647	0.1631
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1647	0.1631
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0022	0.0022
Entamoeba histolytica	hypothetical protein	0.0035	0.0199	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.0135
Mycobacterium ulcerans	carboxylesterase, LipT	0.0236	0.1647	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0199	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0199	0.018
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.0135
Echinococcus multilocularis	acetylcholinesterase	0.14	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.0135
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.0135
Loa Loa (eye worm)	hypothetical protein	0.14	1	1
Echinococcus granulosus	neuroligin	0.0236	0.1647	0.1647
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.001	0.0021	0.0021
Onchocerca volvulus		0.001	0.0022	0.0022
Brugia malayi	Carboxylesterase family protein	0.0236	0.1647	0.1631
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0.0022	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0236	0.1647	0.1647
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.0022	0.0004
Brugia malayi	RNA binding protein	0.0061	0.0389	0.0371
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0389	0.0371
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0022	0.0135
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0019	0.0019
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0019	0.0019
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0058	0.0058
Onchocerca volvulus		0.0236	0.1647	1
Onchocerca volvulus		0.0236	0.1647	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1647	0.1631
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0022	0.0022
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0019	0.0019
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0295	0.0277
Schistosoma mansoni	hypothetical protein	0.0033	0.0185	0.0167
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0058	0.0039
Schistosoma mansoni	gliotactin	0.0236	0.1647	0.1631
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.0135
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0019	0.0019
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0236	0.1647	0.1631
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0058	0.0058
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0019	0.0019
Brugia malayi	hypothetical protein	0.0236	0.1647	0.1631
Echinococcus granulosus	GPCR family 2	0.0015	0.0058	0.0058
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.001	0.0022	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.001	0.0022	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0019	0.0019
Schistosoma mansoni	hypothetical protein	0.0015	0.0058	0.0039
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.0135
Echinococcus multilocularis	acetylcholinesterase	0.14	1	1
Schistosoma mansoni	smdr2	0.001	0.0022	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1647	0.1631
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0389	0.0371
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0022
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.0135
Entamoeba histolytica	hypothetical protein	0.0035	0.0199	1
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0019	0.0019
Trichomonas vaginalis	spcc417.12 protein, putative	0.0236	0.1647	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1647	0.1631
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0236	0.1647	1
Brugia malayi	Carboxylesterase family protein	0.0236	0.1647	0.1631
Brugia malayi	Carboxylesterase family protein	0.14	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0019	0.0019
Schistosoma mansoni	hypothetical protein	0.0015	0.0058	0.0039
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.0135
Echinococcus granulosus	para nitrobenzyl esterase	0.0236	0.1647	0.1647
Schistosoma mansoni	multidrug resistance protein	0.001	0.0022	0.0004
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0019	0.0019
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0236	0.1647	0.1647
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0236	0.1647	0.1647
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.001	0.0022	0.0004
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0022	0.0135
Brugia malayi	TAR-binding protein	0.0061	0.0389	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0185	0.0167
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0058	0.0039
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0022	0.0135
Brugia malayi	ABC transporter family protein	0.001	0.0022	0.0004

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9.01 nM	Inhibition of human placental microsome aromatase after 30 mins by ELISA	ChEMBL.	23403081
Ratio IC50 (binding)	= 1.8346	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: CHEMBL2336856

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 1731450