TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.337 | Formula: C17H19NO4
H donors: 0 H acceptors: 0 LogP: 3.11 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)/N=C/c1cc(OC)c(c(c1)OC)OC
InChi: 1S/C17H19NO4/c1-19-14-7-5-13(6-8-14)18-11-12-9-15(20-2)17(22-4)16(10-12)21-3/h5-11H,1-4H3/b18-11+
InChiKey: OLLQPFXQODPYCB-WOJGMQOQSA-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
Brugia malayi	hypothetical protein	0.0084	0.0557	0.0487
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0327	0.2978	0.3769
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.004	0.0122	1
Echinococcus granulosus	tar DNA binding protein	0.0394	0.3636	0.4624
Brugia malayi	MH2 domain containing protein	0.0049	0.0218	0.0145
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Brugia malayi	ImpB/MucB/SamB family protein	0.0066	0.0387	0.0316
Trypanosoma brucei	DNA polymerase eta, putative	0.0066	0.0387	0.3825
Loa Loa (eye worm)	hypothetical protein	0.0707	0.675	0.6726
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0811	0.7779	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0129	0.1013	1
Schistosoma mansoni	hypothetical protein	0.0058	0.0304	0.0299
Schistosoma mansoni	hypothetical protein	0.0707	0.675	0.8665
Brugia malayi	ImpB/MucB/SamB family protein	0.004	0.0122	0.0049
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0049	0.0218	0.0187
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0058	0.0304	0.0299
Leishmania major	DNA polymerase kappa, putative	0.004	0.0122	0.0078
Brugia malayi	RNA binding protein	0.0394	0.3636	0.3589
Plasmodium falciparum	ataxin-2 like protein, putative	0.0129	0.1013	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.004	0.0122	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0058	0.0304	0.0299
Brugia malayi	MH2 domain containing protein	0.0049	0.0218	0.0145
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0394	0.3636	0.3589
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0811	0.7779	0.7762
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0122	0.1209
Brugia malayi	Latrophilin receptor protein 2	0.0327	0.2978	0.2926
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0798	0.7645	0.9826
Loa Loa (eye worm)	Smad1	0.0049	0.0218	0.0145
Brugia malayi	N-terminal motif family protein	0.0177	0.1486	0.1423
Plasmodium vivax	ataxin-2 like protein, putative	0.0129	0.1013	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0049	0.0218	0.0145
Trypanosoma brucei	unspecified product	0.004	0.0122	0.1209
Brugia malayi	MH2 domain containing protein	0.0724	0.6915	0.6892
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0811	0.7779	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0327	0.2978	0.2926
Brugia malayi	Smad1	0.0049	0.0218	0.0145
Schistosoma mansoni	hypothetical protein	0.0503	0.4724	0.6035
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.0122	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0129	0.1013	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0076	0.0002
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0122	0.1209
Loa Loa (eye worm)	hypothetical protein	0.1035	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0122	0.1209
Brugia malayi	MH1 domain containing protein	0.0049	0.0218	0.0145
Schistosoma mansoni	Smad4	0.0049	0.0218	0.0187
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.004	0.0122	0.0078
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1035	1	1
Onchocerca volvulus		0.0147	0.1188	0.7891
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0076	0.0002
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Echinococcus multilocularis	geminin	0.0503	0.4724	0.6035
Brugia malayi	hypothetical protein	0.0035	0.0076	0.0002
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0049	0.0218	0.0187
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1035	1	1
Brugia malayi	hypothetical protein	0.0129	0.1013	0.0946
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0218	0.0187
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0122	0.0078
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0049	0.0218	0.0187
Entamoeba histolytica	hypothetical protein	0.0035	0.0076	0.0382
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.004	0.0122	0.5
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.004	0.0122	0.0063
Schistosoma mansoni	hypothetical protein	0.0503	0.4724	0.6035
Brugia malayi	hypothetical protein	0.0147	0.1188	0.1123
Brugia malayi	RNA recognition motif domain containing protein	0.0394	0.3636	0.3589
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.3636	0.4624
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0811	0.7779	1
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.0122	0.5
Schistosoma mansoni	hypothetical protein	0.0327	0.2978	0.3769
Trypanosoma brucei	PAB1-binding protein , putative	0.0129	0.1013	1
Leishmania major	hypothetical protein, conserved	0.0129	0.1013	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0049	0.0218	0.0187
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.004	0.0122	0.0049
Echinococcus multilocularis	tar DNA binding protein	0.0394	0.3636	0.4624
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0811	0.7779	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0387	0.0316
Echinococcus granulosus	GPCR family 2	0.0327	0.2978	0.3769
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0327	0.2978	0.3769
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0811	0.7779	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0811	0.7779	0.7762
Leishmania major	DNA polymerase eta, putative	0.0066	0.0387	0.3031
Trypanosoma cruzi	DNA polymerase eta, putative	0.0066	0.0387	0.3031
Echinococcus multilocularis	dna polymerase eta	0.0066	0.0387	0.0407
Loa Loa (eye worm)	TAR-binding protein	0.0394	0.3636	0.3589
Echinococcus granulosus	geminin	0.0503	0.4724	0.6035
Giardia lamblia	DINP protein human, muc B family	0.004	0.0122	0.5
Schistosoma mansoni	hypothetical protein	0.0327	0.2978	0.3769
Schistosoma mansoni	DNA polymerase eta	0.0066	0.0387	0.0407
Entamoeba histolytica	hypothetical protein	0.0035	0.0076	0.0382
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0327	0.2978	0.3769
Loa Loa (eye worm)	MH2 domain-containing protein	0.0724	0.6915	0.6892
Schistosoma mansoni	smad	0.0049	0.0218	0.0187
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.3636	0.4624
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0122	0.0078
Entamoeba histolytica	deoxycytidyl transferase, putative	0.004	0.0122	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0129	0.1013	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0049	0.0218	0.0145
Echinococcus multilocularis	smad	0.0049	0.0218	0.0187
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0327	0.2978	0.3769
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0327	0.2978	0.2926
Echinococcus granulosus	dna polymerase kappa	0.004	0.0122	0.0063
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0122	0.0078
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0177	0.1486	1
Echinococcus granulosus	Smad4	0.0049	0.0218	0.0187
Trypanosoma cruzi	PAB1-binding protein , putative	0.0129	0.1013	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Loa Loa (eye worm)	RNA binding protein	0.0394	0.3636	0.3589
Schistosoma mansoni	terminal deoxycytidyl transferase	0.004	0.0122	0.0063
Echinococcus multilocularis	dna polymerase kappa	0.004	0.0122	0.0063
Brugia malayi	MH1 domain containing protein	0.0049	0.0218	0.0145
Entamoeba histolytica	hypothetical protein	0.0035	0.0076	0.0382
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Echinococcus multilocularis	GPCR, family 2	0.0327	0.2978	0.3769
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0218	0.0187
Schistosoma mansoni	hypothetical protein	0.0327	0.2978	0.3769
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0327	0.2978	0.2926
Entamoeba histolytica	hypothetical protein	0.0035	0.0076	0.0382
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0811	0.7779	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0049	0.0218	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0177	0.1486	0.1423
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0811	0.7779	1
Schistosoma mansoni	hypothetical protein	0.0327	0.2978	0.3769
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0218	0.0187
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.004	0.0122	0.0063
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.3636	0.4624
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0122	0.0078
Echinococcus granulosus	dna polymerase eta	0.0066	0.0387	0.0407
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.3636	0.4624
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1013	0.0946
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.004	0.0122	0.0063
Brugia malayi	TAR-binding protein	0.0394	0.3636	0.3589
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0076	0.0002
Echinococcus multilocularis	Smad4	0.0049	0.0218	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1188	0.1123
Echinococcus granulosus	smad	0.0049	0.0218	0.0187
Brugia malayi	latrophilin 2 splice variant baaae	0.0707	0.675	0.6726
Mycobacterium tuberculosis	Conserved hypothetical protein	0.004	0.0122	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0724	0.6915	0.6892
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0122	0.1209
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.3636	0.4624
Schistosoma mansoni	hypothetical protein	0.0035	0.0076	0.0002

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 26.8 uM	Tested for cytotoxicity against human cancer cell lines HL-60(TB) (leukemia) cell line.	ChEMBL.	8410995
GI50 (functional)	= 26.8 uM	Tested for cytotoxicity against human cancer cell lines HL-60(TB) (leukemia) cell line.	ChEMBL.	8410995
GI50 (functional)	= 28.6 uM	Tested for cytotoxicity against COLO 205 (colon cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	= 28.6 uM	Tested for cytotoxicity against COLO 205 (colon cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	= 33 uM	Tested for cytotoxicity against DMS 273 (small-cell lung cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	= 33 uM	Tested for cytotoxicity against DMS 273 (small-cell lung cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	= 52.7 uM	In vitro cytotoxicity against SF-295 (CNS cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	= 52.7 uM	In vitro cytotoxicity against SF-295 (CNS cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	= 83.8 uM	Tested for cytotoxicity against M14 melanoma	ChEMBL.	8410995
GI50 (functional)	= 83.8 uM	Tested for cytotoxicity against M14 melanoma	ChEMBL.	8410995
GI50 (functional)	> 100 uM	Tested for cytotoxicity against NCI-H522 (non-small-cell lung cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	> 100 uM	Tested for cytotoxicity against OVCAR-3 (ovarian cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	> 100 uM	Tested for cytotoxicity against CAKI-1 renal cancer	ChEMBL.	8410995
GI50 (functional)	> 100 uM	Tested for cytotoxicity against NCI-H522 (non-small-cell lung cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	> 100 uM	Tested for cytotoxicity against OVCAR-3 (ovarian cancer) cell line.	ChEMBL.	8410995
GI50 (functional)	> 100 uM	Tested for cytotoxicity against CAKI-1 renal cancer	ChEMBL.	8410995
IC50 (functional)	> 40 uM	In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.	ChEMBL.	8410995
IC50 (functional)	> 40 uM	In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.	ChEMBL.	8410995

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 154922