TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 338.831 | Formula: C20H19ClN2O
H donors: 0 H acceptors: 2 LogP: 4.75 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ccc2c(c1)Cc1c2ccc(c1)C(=O)Cn1cncc1.Cl
InChi: 1S/C20H18N2O.ClH/c1-2-14-3-5-18-16(9-14)11-17-10-15(4-6-19(17)18)20(23)12-22-8-7-21-13-22;/h3-10,13H,2,11-12H2,1H3;1H
InChiKey: NKTHGLWAAXPHNI-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0122	0.0363	0.1422
Onchocerca volvulus		0.0172	0.1142	1
Loa Loa (eye worm)	fibroinase	0.0172	0.1142	0.0808
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0172	0.1142	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0122	0.0363	0.1422
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0262	0.2555	0.9172
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0737	1	1
Entamoeba histolytica	cysteine protease, putative	0.0172	0.1142	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Onchocerca volvulus	Cathepsin L homolog	0.0172	0.1142	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0147	0.0762	0.0762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0172	0.1142	0.4469
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Onchocerca volvulus	Cathepsin L homolog	0.0172	0.1142	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0172	0.1142	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Brugia malayi	Cathepsin L-like precursor	0.0122	0.0363	0.0363
Onchocerca volvulus		0.0172	0.1142	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0122	0.0363	0.0363
Leishmania major	cathepsin L-like protease	0.027	0.2683	1
Leishmania major	cathepsin L-like protease	0.027	0.2683	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma cruzi	cysteine peptidase, putative	0.0172	0.1142	0.1142
Entamoeba histolytica	cysteine proteinase, putative	0.0122	0.0363	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Loa Loa (eye worm)	hypothetical protein	0.0737	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0172	0.1142	1
Echinococcus granulosus	cathepsin b	0.0737	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0172	0.1142	0.1142
Giardia lamblia	Cathepsin B precursor	0.0262	0.2555	0.5
Giardia lamblia	Cathepsin B precursor	0.0262	0.2555	0.5
Echinococcus granulosus	cathepsin l1	0.0172	0.1142	0.1142
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0737	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0172	0.1142	0.0808
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0172	0.1142	0.4469
Schistosoma mansoni	cathepsin F (C01 family)	0.0122	0.0363	0.0363
Plasmodium vivax	vivapain-2	0.0172	0.1142	1
Brugia malayi	Papain family cysteine protease containing protein	0.0172	0.1142	0.1142
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Onchocerca volvulus		0.0172	0.1142	1
Brugia malayi	Cathepsin L-like precursor	0.0172	0.1142	0.1142
Echinococcus granulosus	cathepsin l1	0.0122	0.0363	0.0363
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0262	0.2555	0.2555
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0172	0.1142	0.1142
Onchocerca volvulus		0.0172	0.1142	1
Brugia malayi	Cathepsin L-like precursor	0.0122	0.0363	0.0363
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0262	0.2555	1
Entamoeba histolytica	cysteine proteinase, putative	0.0172	0.1142	1
Loa Loa (eye worm)	cysteine protease	0.0172	0.1142	0.0808
Loa Loa (eye worm)	hypothetical protein	0.0172	0.1142	0.0808
Plasmodium vivax	vivapain-2	0.0172	0.1142	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0172	0.1142	1
Echinococcus multilocularis	cathepsin b	0.0737	1	1
Brugia malayi	Cathepsin L-like precursor	0.0172	0.1142	0.1142
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0172	0.1142	0.1142
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0737	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Loa Loa (eye worm)	cathepsin B	0.0262	0.2555	0.2274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Echinococcus multilocularis	cathepsin L cysteine protease	0.0172	0.1142	0.1142
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0172	0.1142	0.1142
Echinococcus multilocularis	cathepsin b	0.0737	1	1
Brugia malayi	Cathepsin L-like precursor	0.0172	0.1142	0.1142
Toxoplasma gondii	cathepsin B	0.0262	0.2555	1
Trypanosoma cruzi	cruzipain precursor, putative	0.027	0.2683	0.2683
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Brugia malayi	Cathepsin L-like precursor	0.0172	0.1142	0.1142
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0172	0.1142	0.1142
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0737	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0262	0.2555	0.9524
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0172	0.1142	0.0808
Brugia malayi	cathepsin L-like precursor	0.0122	0.0363	0.0363
Loa Loa (eye worm)	ctsf protein	0.0172	0.1142	0.0808
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Leishmania major	cathepsin L-like protease	0.027	0.2683	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma cruzi	cysteine peptidase, putative	0.027	0.2683	0.2683
Onchocerca volvulus		0.0172	0.1142	1
Giardia lamblia	Cathepsin B precursor	0.0262	0.2555	0.5
Echinococcus granulosus	cathepsin b	0.0737	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0737	1	1
Echinococcus multilocularis	cysteine protease	0.0172	0.1142	0.1142
Brugia malayi	Cathepsin L-like precursor	0.0172	0.1142	0.1142
Echinococcus multilocularis	cysteine protease	0.0172	0.1142	0.1142
Brugia malayi	Cathepsin L-like precursor	0.0172	0.1142	0.1142
Entamoeba histolytica	cysteine proteinase, putative	0.0172	0.1142	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0172	0.1142	0.1142
Echinococcus multilocularis	cathepsin L cysteine protease	0.0172	0.1142	0.1142
Onchocerca volvulus		0.0172	0.1142	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Trypanosoma cruzi	cysteine peptidase, putative	0.027	0.2683	0.2683
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.022	0.1904	0.1904
Trypanosoma cruzi	cysteine peptidase, putative	0.027	0.2683	0.2683
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0172	0.1142	0.4469
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0262	0.2555	0.2555
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0172	0.1142	0.4469
Onchocerca volvulus		0.0172	0.1142	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.027	0.2683	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 240 mg kg-1	Effective dose in mice by maximal electroshock assay, administered orally	ChEMBL.	3746810
ED50 (functional)	> 400 mg kg-1	Effective dose in mice by pentylenetetrazole assay (administered subcutaneously)	ChEMBL.	3746810
TPE (functional)	= 1 hr	Compound was tested for time to peak anticonvulsant effect (TPE)	ChEMBL.	3746810

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: CHEMBL2113384

Bibliographic References

No literature references available for this target.

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Detailed information for compound 934149