TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 306.315 | Formula: C18H14N2O3
H donors: 2 H acceptors: 2 LogP: 3.54 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1C1=NNC(C1)C(=O)c1ccco1)cccc2
InChi: 1S/C18H14N2O3/c21-15-8-7-11-4-1-2-5-12(11)17(15)13-10-14(20-19-13)18(22)16-6-3-9-23-16/h1-9,14,20-21H,10H2
InChiKey: CITTZBMKJZEOJE-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
Onchocerca volvulus	Cathepsin F homolog	0.1165	0.9212	1
Leishmania major	cathepsin L-like protease	0.1165	0.9212	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1165	0.9212	0.9212
Brugia malayi	Papain family cysteine protease containing protein	0.1165	0.9212	0.9212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.079	0.2931	0.3182
Brugia malayi	Cathepsin L-like precursor	0.1165	0.9212	0.9212
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1165	0.9212	1
Leishmania major	cathepsin L-like protease	0.1165	0.9212	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1165	0.9212	0.9212
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Plasmodium vivax	vivapain-2	0.1165	0.9212	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Brugia malayi	Cathepsin L-like precursor	0.079	0.2931	0.2931
Loa Loa (eye worm)	cysteine protease	0.1165	0.9212	0.8885
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Onchocerca volvulus		0.1165	0.9212	1
Onchocerca volvulus	Cathepsin L homolog	0.1165	0.9212	1
Echinococcus granulosus	cathepsin l1	0.079	0.2931	0.2931
Trypanosoma cruzi	cysteine peptidase, putative	0.1165	0.9212	0.9212
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Entamoeba histolytica	cysteine protease, putative	0.1165	0.9212	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Plasmodium vivax	vivapain-2	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Brugia malayi	Cathepsin L-like precursor	0.1165	0.9212	0.9212
Trypanosoma cruzi	cruzipain precursor, putative	0.1165	0.9212	0.9212
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Leishmania major	cathepsin L-like protease	0.1165	0.9212	1
Loa Loa (eye worm)	hypothetical protein	0.1212	1	1
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0908	0.4914	0.4914
Onchocerca volvulus		0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Toxoplasma gondii	cathepsin CPL	0.1165	0.9212	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1165	0.9212	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1165	0.9212	0.8885
Echinococcus multilocularis	cathepsin L cysteine protease	0.1165	0.9212	0.9212
Leishmania major	cathepsin L-like protease	0.1165	0.9212	1
Brugia malayi	Cathepsin L-like precursor	0.1165	0.9212	0.9212
Loa Loa (eye worm)	ctsf protein	0.1165	0.9212	0.8885
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1165	0.9212	0.9212
Onchocerca volvulus		0.1165	0.9212	1
Schistosoma mansoni	cathepsin F (C01 family)	0.079	0.2931	0.2931
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1165	0.9212	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1165	0.9212	0.8885
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.079	0.2931	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Onchocerca volvulus	Cathepsin L homolog	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Brugia malayi	cathepsin L-like precursor	0.079	0.2931	0.2931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Brugia malayi	Cathepsin L-like precursor	0.1165	0.9212	0.9212
Schistosoma mansoni	cathepsin F (C01 family)	0.1165	0.9212	0.9212
Leishmania major	cathepsin L-like protease	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1212	1	1
Leishmania major	cathepsin L-like protease	0.1165	0.9212	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1212	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1212	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1212	1	1
Brugia malayi	Cathepsin L-like precursor	0.1165	0.9212	0.9212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Echinococcus granulosus	cathepsin b	0.1212	1	1
Echinococcus granulosus	sodium channel protein	0.0908	0.4914	0.4914
Brugia malayi	Cathepsin L-like cysteine proteinase	0.079	0.2931	0.2931
Echinococcus multilocularis	cathepsin L cysteine protease	0.1165	0.9212	0.9212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Echinococcus granulosus	cathepsin l1	0.1165	0.9212	0.9212
Echinococcus multilocularis	cysteine protease	0.1165	0.9212	0.9212
Onchocerca volvulus		0.1165	0.9212	1
Entamoeba histolytica	cysteine proteinase, putative	0.1165	0.9212	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1165	0.9212	0.9212
Leishmania major	cysteine peptidase A (CPA)	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Echinococcus multilocularis	cathepsin b	0.1212	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1212	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1165	0.9212	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Echinococcus granulosus	cathepsin b	0.1212	1	1
Onchocerca volvulus		0.1165	0.9212	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1165	0.9212	0.9212
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1165	0.9212	0.9212
Brugia malayi	Cathepsin L-like precursor	0.079	0.2931	0.2931
Loa Loa (eye worm)	fibroinase	0.1165	0.9212	0.8885
Entamoeba histolytica	cysteine proteinase, putative	0.1165	0.9212	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Echinococcus multilocularis	sodium channel protein	0.0908	0.4914	0.4914
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Onchocerca volvulus		0.1165	0.9212	1
Echinococcus multilocularis	cathepsin b	0.1212	1	1
Loa Loa (eye worm)	hypothetical protein	0.1165	0.9212	0.8885
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Onchocerca volvulus		0.1165	0.9212	1
Leishmania major	cathepsin L-like protease	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1165	0.9212	1
Entamoeba histolytica	cysteine proteinase, putative	0.079	0.2931	0.3182
Echinococcus multilocularis	cysteine protease	0.1165	0.9212	0.9212
Leishmania major	cathepsin L-like protease	0.1165	0.9212	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.079	0.2931	0.2931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1165	0.9212	0.9212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1165	0.9212	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1165	0.9212	0.9212
Brugia malayi	Cathepsin L-like precursor	0.1165	0.9212	0.9212
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1165	0.9212	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.956	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.902	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.899	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.882	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.871	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.865	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.856	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.85	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.795	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.766	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.696	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1972284

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 1610352