TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 302.37 | Formula: C20H18N2O
H donors: 0 H acceptors: 2 LogP: 4 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCCc2c(C1=O)nc1ccccc1c2c1ccccc1
InChi: 1S/C20H18N2O/c1-22-13-7-11-16-18(14-8-3-2-4-9-14)15-10-5-6-12-17(15)21-19(16)20(22)23/h2-6,8-10,12H,7,11,13H2,1H3
InChiKey: OTMCQJBFHPSZQU-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
Rattus norvegicus	Peripheral-type benzodiazepine receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Brugia malayi	TspO/MBR family protein	Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma mansoni	peripheral-type benzodiazepine receptor	Get druggable targets OG5_129542	All targets in OG5_129542
Echinococcus granulosus	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Echinococcus multilocularis	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542
Mycobacterium ulcerans	tryptophan-rich sensory protein	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	vacuolar h atpase	Peripheral-type benzodiazepine receptor	169 aa	137 aa	25.5 %
Onchocerca volvulus		Peripheral-type benzodiazepine receptor	169 aa	156 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0397	0.1144	0.1144
Giardia lamblia	Cathepsin B precursor	0.0397	0.1144	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0597	0.4138	1
Brugia malayi	Cathepsin L-like precursor	0.0597	0.4138	0.4138
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Leishmania major	cathepsin L-like protease	0.0597	0.4138	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0397	0.1144	0.2765
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Onchocerca volvulus		0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Onchocerca volvulus		0.0597	0.4138	1
Brugia malayi	Cathepsin L-like precursor	0.0597	0.4138	0.4138
Trypanosoma cruzi	cysteine peptidase, putative	0.0597	0.4138	0.4138
Schistosoma mansoni	cathepsin F (C01 family)	0.0597	0.4138	0.4138
Onchocerca volvulus	Cathepsin L homolog	0.0597	0.4138	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0597	0.4138	0.4138
Brugia malayi	Cathepsin L-like precursor	0.0597	0.4138	0.4138
Echinococcus granulosus	translocator protein	0.0322	0.0024	0.0024
Leishmania major	cathepsin L-like protease	0.0597	0.4138	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0597	0.4138	0.4138
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0397	0.1144	0.1144
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0397	0.1144	0.2765
Loa Loa (eye worm)	hypothetical protein	0.0408	0.1317	0.1296
Onchocerca volvulus		0.0597	0.4138	1
Loa Loa (eye worm)	hypothetical protein	0.0597	0.4138	0.4124
Leishmania major	cathepsin L-like protease	0.0597	0.4138	1
Brugia malayi	Cathepsin L-like precursor	0.0408	0.1317	0.1317
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Leishmania major	cathepsin L-like protease	0.0597	0.4138	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0597	0.4138	0.4138
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0597	0.4138	0.4124
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0989	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Echinococcus multilocularis	cathepsin b	0.0989	1	1
Leishmania major	cathepsin L-like protease	0.0597	0.4138	1
Loa Loa (eye worm)	cathepsin B	0.0397	0.1144	0.1123
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0408	0.1317	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Brugia malayi	cathepsin L-like precursor	0.0408	0.1317	0.1317
Onchocerca volvulus		0.0597	0.4138	1
Mycobacterium ulcerans	tryptophan-rich sensory protein	0.0322	0.0024	0.5
Onchocerca volvulus		0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Brugia malayi	Cathepsin L-like precursor	0.0597	0.4138	0.4138
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0989	1	1
Loa Loa (eye worm)	hypothetical protein	0.0989	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1
Giardia lamblia	Cathepsin B precursor	0.0397	0.1144	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Schistosoma mansoni	peripheral-type benzodiazepine receptor	0.0322	0.0024	0.0024
Onchocerca volvulus		0.0597	0.4138	1
Onchocerca volvulus	Cathepsin F homolog	0.0597	0.4138	1
Plasmodium vivax	vivapain-2	0.0597	0.4138	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0597	0.4138	0.4138
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0597	0.4138	0.4124
Echinococcus granulosus	cathepsin l1	0.0408	0.1317	0.1317
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Brugia malayi	Cathepsin L-like precursor	0.0597	0.4138	0.4138
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0597	0.4138	1
Giardia lamblia	Cathepsin B precursor	0.0397	0.1144	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0597	0.4138	0.4138
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0597	0.4138	1
Entamoeba histolytica	cysteine proteinase, putative	0.0408	0.1317	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0408	0.1317	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0408	0.1317	0.1296
Leishmania major	cathepsin L-like protease	0.0597	0.4138	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0597	0.4138	0.4138
Echinococcus multilocularis	translocator protein	0.0322	0.0024	0.0024
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Entamoeba histolytica	cysteine protease, putative	0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0408	0.1317	0.1317
Onchocerca volvulus	Cathepsin L homolog	0.0597	0.4138	1
Loa Loa (eye worm)	hypothetical protein	0.0408	0.1317	0.1296
Entamoeba histolytica	cysteine proteinase, putative	0.0597	0.4138	1
Brugia malayi	TspO/MBR family protein	0.0322	0.0024	0.0024
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Brugia malayi	Papain family cysteine protease containing protein	0.0597	0.4138	0.4138
Leishmania major	cathepsin L-like protease	0.0597	0.4138	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0597	0.4138	0.4138
Plasmodium vivax	vivapain-2	0.0597	0.4138	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0597	0.4138	0.4138
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Echinococcus granulosus	cathepsin b	0.0989	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0597	0.4138	0.4138
Echinococcus multilocularis	cysteine protease	0.0597	0.4138	0.4138
Echinococcus granulosus	cathepsin b	0.0989	1	1
Loa Loa (eye worm)	ctsf protein	0.0597	0.4138	0.4124
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1
Entamoeba histolytica	cysteine proteinase, putative	0.0597	0.4138	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0597	0.4138	1
Brugia malayi	Cathepsin L-like precursor	0.0408	0.1317	0.1317
Echinococcus granulosus	cathepsin l1	0.0597	0.4138	0.4138
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0989	1	1
Loa Loa (eye worm)	fibroinase	0.0597	0.4138	0.4124
Echinococcus multilocularis	cathepsin b	0.0989	1	1
Toxoplasma gondii	cathepsin CPL	0.0597	0.4138	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0989	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0597	0.4138	1
Echinococcus multilocularis	cysteine protease	0.0597	0.4138	0.4138
Trypanosoma cruzi	cruzipain precursor, putative	0.0597	0.4138	0.4138
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0597	0.4138	1
Onchocerca volvulus		0.0597	0.4138	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1
Leishmania major	cysteine peptidase A (CPA)	0.0597	0.4138	1
Onchocerca volvulus		0.0408	0.1317	0.3142
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0408	0.1317	0.1317
Trypanosoma cruzi	cysteine peptidase, putative	0.0597	0.4138	0.4138
Leishmania major	cathepsin L-like protease	0.0597	0.4138	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0408	0.1317	0.1317
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0989	1	1
Loa Loa (eye worm)	cysteine protease	0.0597	0.4138	0.4124
Brugia malayi	Cathepsin L-like precursor	0.0597	0.4138	0.4138
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0597	0.4138	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10000 nM	In vitro displacement of [3H]-PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex	ChEMBL.	9288173
IC50 (binding)	> 10000 nM	In vitro displacement of [3H]-PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex	ChEMBL.	9288173

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

No external resources registered for this compound

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 163341