TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.243 | Formula: C20H14Cl2N2O3
H donors: 0 H acceptors: 2 LogP: 4.15 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)Cl)C1CC(=NN1C(=O)C)c1cc2ccccc2oc1=O
InChi: 1S/C20H14Cl2N2O3/c1-11(25)24-18(14-7-6-13(21)9-16(14)22)10-17(23-24)15-8-12-4-2-3-5-19(12)27-20(15)26/h2-9,18H,10H2,1H3
InChiKey: AOKAUROLFXANDP-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	telomerase reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652
Onchocerca volvulus	Telomerase reverse transcriptase homolog	Get druggable targets OG5_131652	All targets in OG5_131652
Theileria parva	hypothetical protein	Get druggable targets OG5_131652	All targets in OG5_131652
Babesia bovis	conserved hypothetical protein	Get druggable targets OG5_131652	All targets in OG5_131652
Candida albicans	telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652
Candida albicans	telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652

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
Echinococcus granulosus	chromobox protein 1	0.0073	0.0556	0.3176
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0103	0.0923	1
Trichomonas vaginalis	set domain proteins, putative	0.0744	0.8963	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0073	0.0556	0.0606
Echinococcus granulosus	jumonji domain containing protein	0.0043	0.0174	0.0905
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0094	0.081	0.4688
Trypanosoma brucei	telomerase reverse transcriptase	0.0103	0.0923	0.0887
Schistosoma mansoni	hypothetical protein	0.0165	0.1702	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0273	0.1492
Leishmania major	hypothetical protein, conserved	0.0274	0.3071	0.2715
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0103	0.0923	0.0887
Trypanosoma brucei	Emopamil binding protein, putative	0.0274	0.3071	0.3362
Echinococcus granulosus	chromobox protein 1	0.0073	0.0556	0.3176
Echinococcus granulosus	histone lysine methyltransferase setb	0.0094	0.081	0.4688
Loa Loa (eye worm)	jmjC domain-containing protein	0.0064	0.0436	0.0469
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0274	0.3071	0.2715
Loa Loa (eye worm)	hypothetical protein	0.0375	0.4336	0.4896
Trypanosoma cruzi	Emopamil binding protein, putative	0.0274	0.3071	0.3362
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0094	0.081	0.0789
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0294	0.332	0.3649
Brugia malayi	Heterochromatin protein 1	0.0073	0.0556	0.0606
Schistosoma mansoni	chromobox protein	0.0073	0.0556	0.3176
Echinococcus multilocularis	chromobox protein 1	0.0073	0.0556	0.0535
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0103	0.0923	0.0887
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.0104	0.0486
Schistosoma mansoni	jumonji domain containing protein	0.0081	0.0644	0.3702
Echinococcus multilocularis	jumonji domain containing protein	0.0043	0.0174	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0733	0.8833	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0044	0.019	0.0188
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0294	0.332	0.3649
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0104	0.0486
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0151	0.0144
Trichomonas vaginalis	chromobox protein, putative	0.0073	0.0556	0.062
Onchocerca volvulus		0.0106	0.0961	0.105
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.1379	0.1412
Loa Loa (eye worm)	hypothetical protein	0.0053	0.03	0.0315
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0273	0.1492
Schistosoma mansoni	hypothetical protein	0.0165	0.1702	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.0104	0.0093
Leishmania major	mitochondrial DNA polymerase beta	0.0294	0.332	0.3031
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0039	0.0019
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0101	0.0905	0.5257
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0273	0.0285
Onchocerca volvulus		0.0032	0.0039	0.0019
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0273	0.1492
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.009	0.0767	0.443
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0155	0.1576	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0044	0.019	0.0212
Schistosoma mansoni	chromobox protein	0.0073	0.0556	0.3176
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0273	0.0251
Brugia malayi	chromobox protein homolog 3	0.0041	0.0151	0.0146
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.1379	0.0576
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0106	0.0961	0.5586
Brugia malayi	Telomerase reverse transcriptase	0.0273	0.3063	0.3451
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0151	0.0168
Leishmania major	C-8 sterol isomerase-like protein	0.0733	0.8833	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0273	0.1492
Brugia malayi	jmjC domain containing protein	0.0101	0.0905	0.1002
Brugia malayi	jmjC domain containing protein	0.0037	0.0104	0.0093
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0101	0.0905	0.0885
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0733	0.8833	1
Giardia lamblia	Telomerase catalytic subunit	0.0103	0.0923	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0151	0.0146
Toxoplasma gondii	RNA-directed DNA polymerase	0.0103	0.0923	1
Echinococcus multilocularis	chromobox protein 1	0.0073	0.0556	0.0535
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0294	0.332	0.3649
Brugia malayi	Pre-SET motif family protein	0.0653	0.783	0.8862
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0094	0.081	0.8746
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0274	0.3071	0.3362
Mycobacterium ulcerans	hypothetical protein	0.0155	0.1576	0.5
Onchocerca volvulus		0.0744	0.8963	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0094	0.081	0.0789
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0653	0.783	0.8862
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0733	0.8833	1
Trichomonas vaginalis	chromobox protein, putative	0.0073	0.0556	0.062
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0273	0.0251
Trichomonas vaginalis	chromobox protein, putative	0.0044	0.019	0.0212
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0139	0.1379	0.1412
Plasmodium vivax	SET domain protein, putative	0.0094	0.081	0.8746
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0273	0.0285
Brugia malayi	Pre-SET motif family protein	0.0094	0.081	0.0894
Loa Loa (eye worm)	hypothetical protein	0.0094	0.081	0.0894
Onchocerca volvulus		0.0274	0.3071	0.3409
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0733	0.8833	1
Echinococcus multilocularis	geminin	0.0165	0.1702	0.1684
Echinococcus multilocularis	lysine specific demethylase 5A	0.0037	0.0104	0.0082
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0094	0.081	0.4688
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0376	0.4352	0.4842
Echinococcus granulosus	geminin	0.0165	0.1702	1
Toxoplasma gondii	hypothetical protein	0.0047	0.0229	0.2292
Trypanosoma cruzi	Emopamil binding protein, putative	0.0274	0.3071	0.3362
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0104	0.0486
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0274	0.3071	0.3362
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0273	0.1492
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0151	0.0168
Plasmodium falciparum	telomerase reverse transcriptase	0.0103	0.0923	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0266	0.0131
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0094	0.081	0.4688

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 39.93 ug ml-1	Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay	ChEMBL.	20800480
IC50 (functional)	= 46.74 ug ml-1	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	ChEMBL.	20800480
IC50 (functional)	= 68.74 ug ml-1	Cytotoxicity against human A431 cells after 48 hrs by MTT assay	ChEMBL.	20800480
IC50 (binding)	= 9.6 uM	Inhibition of telomerase in human SGC7901 cells by TRAP assay	ChEMBL.	20800480
IC50 (binding)	= 20.7 uM	Inhibition of Taq polymerase	ChEMBL.	20800480

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: CHEMBL1258982

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 1262358