TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 397.469 | Formula: C25H23N3O2
H donors: 0 H acceptors: 2 LogP: 4.03 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(C(=O)Cn1c2cc(cc3c2n(c1=O)CCC3)c1ccccc1)c1ccccc1
InChi: 1S/C25H23N3O2/c1-26(21-12-6-3-7-13-21)23(29)17-28-22-16-20(18-9-4-2-5-10-18)15-19-11-8-14-27(24(19)22)25(28)30/h2-7,9-10,12-13,15-16H,8,11,14,17H2,1H3
InChiKey: KBAIXLXDNHHHAQ-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
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
Mycobacterium ulcerans	tryptophan-rich sensory 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
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 granulosus	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542
Echinococcus multilocularis	translocator 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
Brugia malayi	TspO/MBR family protein	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
Onchocerca volvulus		Peripheral-type benzodiazepine receptor	169 aa	156 aa	25.6 %
Echinococcus granulosus	vacuolar h atpase	Peripheral-type benzodiazepine receptor	169 aa	137 aa	25.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	cathepsin L-like precursor	0.0211	0.1446	0.1446
Leishmania major	cathepsin L-like protease	0.0308	0.4545	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Brugia malayi	Cathepsin L-like precursor	0.0308	0.4545	0.4545
Trypanosoma cruzi	cysteine peptidase, putative	0.0308	0.4545	0.4545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.048	1	1
Brugia malayi	Cathepsin L-like precursor	0.0308	0.4545	0.4545
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0195	0.0952	0.2096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0308	0.4545	0.4545
Plasmodium vivax	vivapain-2	0.0308	0.4545	1
Plasmodium vivax	vivapain-2	0.0308	0.4545	1
Loa Loa (eye worm)	hypothetical protein	0.0211	0.1446	0.0546
Trypanosoma cruzi	cysteine peptidase, putative	0.0308	0.4545	0.4545
Leishmania major	cysteine peptidase A (CPA)	0.0308	0.4545	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Onchocerca volvulus		0.0322	0.4971	1
Loa Loa (eye worm)	hypothetical protein	0.048	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0308	0.4545	0.4545
Onchocerca volvulus		0.0308	0.4545	0.879
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0211	0.1446	0.1446
Echinococcus multilocularis	cysteine protease	0.0308	0.4545	0.4545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Brugia malayi	Cathepsin L-like precursor	0.0308	0.4545	0.4545
Leishmania major	cathepsin L-like protease	0.0308	0.4545	1
Mycobacterium ulcerans	tryptophan-rich sensory protein	0.0322	0.4971	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Echinococcus multilocularis	cysteine protease	0.0308	0.4545	0.4545
Leishmania major	cathepsin L-like protease	0.0308	0.4545	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Entamoeba histolytica	cysteine proteinase, putative	0.0308	0.4545	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0211	0.1446	0.1446
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0195	0.0952	0.0952
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0211	0.1446	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Giardia lamblia	Cathepsin B precursor	0.0195	0.0952	0.5
Leishmania major	cathepsin L-like protease	0.0308	0.4545	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Brugia malayi	Cathepsin L-like precursor	0.0211	0.1446	0.1446
Echinococcus multilocularis	cathepsin L cysteine protease	0.0308	0.4545	0.4545
Brugia malayi	Cathepsin L-like precursor	0.0308	0.4545	0.4545
Echinococcus multilocularis	cathepsin b	0.048	1	1
Brugia malayi	Cathepsin L-like precursor	0.0211	0.1446	0.1446
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Brugia malayi	Papain family cysteine protease containing protein	0.0308	0.4545	0.4545
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0308	0.4545	0.4545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0308	0.4545	1
Onchocerca volvulus		0.0322	0.4971	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.048	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0308	0.4545	0.4545
Echinococcus granulosus	cathepsin l1	0.0308	0.4545	0.4545
Echinococcus granulosus	translocator protein	0.0322	0.4971	0.4971
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0211	0.1446	0.1446
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0308	0.4545	0.3971
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Leishmania major	cathepsin L-like protease	0.0308	0.4545	1
Loa Loa (eye worm)	hypothetical protein	0.0308	0.4545	0.3971
Loa Loa (eye worm)	ctsf protein	0.0308	0.4545	0.3971
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Giardia lamblia	Cathepsin B precursor	0.0195	0.0952	0.5
Onchocerca volvulus		0.0308	0.4545	0.879
Schistosoma mansoni	cathepsin F (C01 family)	0.0308	0.4545	0.4545
Trypanosoma cruzi	cysteine peptidase, putative	0.0308	0.4545	0.4545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.048	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Echinococcus granulosus	cathepsin b	0.048	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Loa Loa (eye worm)	cysteine protease	0.0308	0.4545	0.3971
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0308	0.4545	1
Onchocerca volvulus	Cathepsin F homolog	0.0308	0.4545	0.879
Loa Loa (eye worm)	hypothetical protein	0.0322	0.4971	0.4442
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0308	0.4545	0.4545
Loa Loa (eye worm)	fibroinase	0.0308	0.4545	0.3971
Trypanosoma cruzi	cysteine peptidase, putative	0.0308	0.4545	0.4545
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0195	0.0952	0.0952
Onchocerca volvulus	Cathepsin L homolog	0.0308	0.4545	0.879
Brugia malayi	TspO/MBR family protein	0.0322	0.4971	0.4971
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0308	0.4545	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Onchocerca volvulus		0.0308	0.4545	0.879
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.048	1	1
Echinococcus granulosus	cathepsin l1	0.0211	0.1446	0.1446
Echinococcus granulosus	cathepsin b	0.048	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Onchocerca volvulus		0.0308	0.4545	0.879
Giardia lamblia	Cathepsin B precursor	0.0195	0.0952	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0308	0.4545	0.3971
Entamoeba histolytica	cysteine protease, putative	0.0308	0.4545	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0308	0.4545	1
Loa Loa (eye worm)	hypothetical protein	0.0322	0.4971	0.4442
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0308	0.4545	1
Entamoeba histolytica	cysteine proteinase, putative	0.0211	0.1446	0.3182
Entamoeba histolytica	cysteine proteinase, putative	0.0308	0.4545	1
Onchocerca volvulus		0.0308	0.4545	0.879
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0308	0.4545	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0308	0.4545	0.4545
Onchocerca volvulus		0.0308	0.4545	0.879
Loa Loa (eye worm)	hypothetical protein	0.0322	0.4971	0.4442
Loa Loa (eye worm)	hypothetical protein	0.0211	0.1446	0.0546
Onchocerca volvulus	Cathepsin L homolog	0.0308	0.4545	0.879
Onchocerca volvulus		0.0308	0.4545	0.879
Loa Loa (eye worm)	hypothetical protein	0.0211	0.1446	0.0546
Onchocerca volvulus		0.0322	0.4971	1
Schistosoma mansoni	peripheral-type benzodiazepine receptor	0.0322	0.4971	0.4971
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0211	0.1446	0.3182
Echinococcus multilocularis	cathepsin b	0.048	1	1
Echinococcus multilocularis	translocator protein	0.0322	0.4971	0.4971
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0308	0.4545	1
Loa Loa (eye worm)	hypothetical protein	0.0322	0.4971	0.4442
Echinococcus multilocularis	cathepsin L cysteine protease	0.0308	0.4545	0.4545
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.048	1	1
Brugia malayi	Cathepsin L-like precursor	0.0308	0.4545	0.4545
Leishmania major	cathepsin L-like protease	0.0308	0.4545	1
Leishmania major	cathepsin L-like protease	0.0308	0.4545	1
Toxoplasma gondii	cathepsin CPL	0.0308	0.4545	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0195	0.0952	0.2096
Onchocerca volvulus		0.0322	0.4971	1
Leishmania major	cathepsin L-like protease	0.0308	0.4545	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0308	0.4545	1
Brugia malayi	Cathepsin L-like precursor	0.0308	0.4545	0.4545

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.94 nM	Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis	ChEMBL.	23352481

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: CHEMBL2332254

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 1731021