TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 272.301 | Formula: C18H12N2O
H donors: 1 H acceptors: 2 LogP: 3.99 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1nccc2c1[nH]c1c2cccc1)c1ccccc1
InChi: 1S/C18H12N2O/c21-18(12-6-2-1-3-7-12)17-16-14(10-11-19-17)13-8-4-5-9-15(13)20-16/h1-11,20H
InChiKey: ZVQHFEFCMIBJJF-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	butyrylcholinesterase		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	BC026374 protein (S09 family)	0.0014	0.0373	0.0581
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0561	0.0561
Schistosoma mansoni	acetylcholinesterase	0.0014	0.0373	0.0581
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.2314	0.3607
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0373	0.0373
Entamoeba histolytica	hypothetical protein	0.0036	0.2376	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0373	0.0581
Brugia malayi	Carboxylesterase family protein	0.0014	0.0373	0.0482
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.1301	0.1647
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0561	0.0726
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.1301	0.1684
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0373	0.0373
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0296	0.5
Brugia malayi	hypothetical protein	0.0036	0.2376	0.3077
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.2314	0.3607
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.3623	0.4691
Echinococcus granulosus	BC026374 protein S09 family	0.0014	0.0373	0.044
Giardia lamblia	PHD finger protein 15	0.0029	0.1763	1
Schistosoma mansoni	gliotactin	0.0014	0.0373	0.0581
Echinococcus granulosus	para nitrobenzyl esterase	0.0014	0.0373	0.044
Brugia malayi	jmjC domain containing protein	0.0097	0.7722	1
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0373	0.0373
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0034	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0051	0.3634	0.3634
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.2314	0.2966
Loa Loa (eye worm)	hypothetical protein	0.005	0.3623	0.3623
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.2789	0.3583
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0561	0.0685
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0373	0.0373
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.6416	0.83
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.2376	0.3046
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.6416	0.83
Brugia malayi	Carboxylesterase family protein	0.0082	0.6416	0.8308
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0373	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0561	0.0561
Brugia malayi	PHD-finger family protein	0.0029	0.1763	0.2283
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1763	0.1763
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0014	0.0373	0.0761
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0014	0.0373	0.5
Echinococcus granulosus	neuroligin	0.0014	0.0373	0.044
Entamoeba histolytica	hypothetical protein	0.0036	0.2376	1
Entamoeba histolytica	hypothetical protein	0.0036	0.2376	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0034	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0034	0.2206	0.2206
Loa Loa (eye worm)	hypothetical protein	0.0082	0.6416	0.6416
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.4552	0.4552
Echinococcus granulosus	acetylcholinesterase	0.0082	0.6416	0.83
Entamoeba histolytica	hypothetical protein	0.0036	0.2376	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0014	0.0373	0.0761
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0561	0.0685
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.0034	0.0034
Plasmodium falciparum	phd finger protein, putative	0.0029	0.1763	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0561	0.0874
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.1301	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0561	0.0874
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.2376	0.3704
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0034	0.0044
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0296	0.5
Schistosoma mansoni	DNA helicase recq1	0.001	0.0034	0.0053
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.2206	0.2856
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.6416	0.6416
Schistosoma mansoni	hypothetical protein	0.0029	0.1763	0.2748
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0014	0.0373	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0014	0.0373	0.044
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0585	0.3317
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.7722	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0034	0.0034
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0561	0.0685
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0602	0.3415
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0373	0.0373
Brugia malayi	Carboxylesterase family protein	0.0014	0.0373	0.0482
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0847	0.132
Echinococcus granulosus	peregrin	0.0029	0.1763	0.2249
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0014	0.0373	0.5
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.1301	1
Schistosoma mansoni	hypothetical protein	0.0034	0.2206	0.3438
Echinococcus multilocularis	peregrin	0.0029	0.1763	0.2249
Loa Loa (eye worm)	carboxylesterase	0.0082	0.6416	0.6416
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.6416	0.83
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0373	0.0581
Brugia malayi	Carboxylesterase family protein	0.0082	0.6416	0.8308
Echinococcus multilocularis	neuroligin	0.0014	0.0373	0.044
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.2314	0.2966
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.0034	0.0194
Onchocerca volvulus	Alhambra homolog	0.0029	0.1763	1
Schistosoma mansoni	DNA helicase recq5	0.001	0.0034	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0373	0.0373
Echinococcus multilocularis	para nitrobenzyl esterase	0.0014	0.0373	0.044
Echinococcus granulosus	GPCR family 2	0.0016	0.0561	0.0685
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0373	0.0373
Loa Loa (eye worm)	RecQ helicase	0.0024	0.1301	0.1301
Mycobacterium ulcerans	carboxylesterase, LipT	0.0014	0.0373	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.2314	0.2314
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0034	0.0194
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0561	0.0685
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0014	0.0373	0.044
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.2376	0.3046
Brugia malayi	hypothetical protein	0.0014	0.0373	0.0482
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0014	0.0373	0.044
Brugia malayi	Bromodomain containing protein	0.0029	0.1763	0.2283
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.1763	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.1763	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.6416	0.6416
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.3623	0.4691
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.7722	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.1763	0.2748
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.1763	0.2249
Brugia malayi	Carboxylesterase family protein	0.0014	0.0373	0.0482
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.1039	0.5891
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.1763	0.2249
Brugia malayi	Carboxylesterase family protein	0.0014	0.0373	0.0482
Echinococcus granulosus	acetylcholinesterase	0.0082	0.6416	0.83
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.5959	0.9289
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0373	0.0581
Schistosoma mansoni	hypothetical protein	0.0016	0.0561	0.0874
Schistosoma mansoni	hypothetical protein	0.0036	0.2376	0.3704
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.2789	0.3583
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.1763	1
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.1763	0.1763
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0373	0.0373
Schistosoma mansoni	hypothetical protein	0.0016	0.0561	0.0874
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0296	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.3623	0.3623
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0014	0.0373	0.0581
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.6416	0.83
Echinococcus granulosus	bloom syndrome protein	0.0024	0.1301	0.1647
Brugia malayi	jmjC domain containing protein	0.0036	0.2314	0.2997
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0561	0.0726
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.6416	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0561	0.0685

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	> 40 uM	Cytotoxicity activity against human KB cells assessed as growth inhibition at 10 ug/ml after 72 hrs sulforhodamine B assay	ChEMBL.	21316977
GI50 (functional)	> 40 uM	Cytotoxicity activity against human A549 cells assessed as growth inhibition at 10 ug/ml after 72 hrs sulforhodamine B assay	ChEMBL.	21316977
GI50 (functional)	> 40 uM	Cytotoxicity activity against human DU145 cells assessed as growth inhibition at 10 ug/ml after 72 hrs sulforhodamine B assay	ChEMBL.	21316977
IC50 (binding)	> 10 uM	Inhibition of BuChE (unknown origin) by spectrophotometric analysis based Ellman's assay	LITERATURE.	27923619
Inhibition (binding)	= -7 %	Inhibition of electric eel AChE at 2 uM by spectrophotometric analysis based Ellman's assay	LITERATURE.	27923619
Inhibition (functional)	= 0 %	Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of lipopolysaccharide/interferon-gamma induced PGE2 production at 1 uM by EIA	ChEMBL.	21316977
Inhibition (binding)	= 11 %	Inhibition of BuChE (unknown origin) at 10 uM by spectrophotometric analysis based Ellman's assay	LITERATURE.	27923619
Inhibition (functional)	= 39 %	Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of lipopolysaccharide/interferon-gamma induced PGE2 production at 3 uM after 18 hrs	ChEMBL.	21316977
Inhibition (functional)	= 82 %	Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of lipopolysaccharide/interferon-gamma induced PGE2 production at 10 uM after 18 hrs	ChEMBL.	21316977

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: CHEMBL1682916

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 1503938