TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.365 | Formula: C21H17NO3
H donors: 1 H acceptors: 2 LogP: 4.14 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCc1ccc(cc1)Oc1c2ccccc2nc2c1cccc2OC
InChi: 1S/C21H17NO3/c1-24-19-8-4-6-17-20(19)22-18-7-3-2-5-16(18)21(17)25-15-11-9-14(13-23)10-12-15/h2-12,23H,13H2,1H3
InChiKey: BOWOPZVCNYNWIX-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
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0578	0.178
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0499	0.0486
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0161	0.3022	0.3013
Onchocerca volvulus		0.015	0.28	0.9133
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.1815	0.1805
Brugia malayi	CXXC zinc finger family protein	0.003	0.0461	0.1391
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0578	0.8238
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0499	0.0486
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0578	0.178
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0578	0.8238
Leishmania major	hypothetical protein, conserved	0.0036	0.0578	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0049	0.0036
Schistosoma mansoni	patched 1	0.0043	0.0702	0.069
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0578	0.5
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.0702	0.069
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0231	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0578	0.0829
Schistosoma mansoni	hypothetical protein	0.0032	0.0499	0.0486
Loa Loa (eye worm)	hypothetical protein	0.0161	0.3022	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0578	0.178
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.1815	1
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.1234	0.3989
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.4422	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0578	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0102	0.1867	0.6115
Schistosoma mansoni	hypothetical protein	0.0041	0.0672	0.066
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0578	0.0566
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0161	0.3022	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.0702	0.069
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0578	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0578	0.0566
Schistosoma mansoni	hypothetical protein	0.0041	0.0672	0.066
Schistosoma mansoni	ap endonuclease	0.0019	0.0231	0.0218
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.1128	0.1117
Echinococcus granulosus	Niemann Pick C1 protein	0.0142	0.2653	0.2643
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0499	0.1518
Schistosoma mansoni	hypothetical protein	0.0516	1	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0578	0.0829
Schistosoma mansoni	hypothetical protein	0.0041	0.0672	0.066
Echinococcus granulosus	inhibitor of apoptosis protein	0.0161	0.3022	0.3013
Echinococcus multilocularis	expressed conserved protein	0.0093	0.1697	0.1686
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0231	0.329
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0578	1
Trichomonas vaginalis	esterase, putative	0.0036	0.0578	0.8238
Schistosoma mansoni	hypothetical protein	0.0041	0.0672	0.066
Onchocerca volvulus		0.0161	0.3022	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0499	0.0486
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0578	0.0829
Echinococcus granulosus	GPCR family 2	0.0032	0.0499	0.0486
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0499	0.0486
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.0702	0.2196
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0161	0.3022	0.3013
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.0702	0.069
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0578	0.0829
Echinococcus multilocularis	protein dispatched 1	0.0049	0.082	0.0808
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0702	1
Toxoplasma gondii	ABC1 family protein	0.0036	0.0578	0.4555
Schistosoma mansoni	ap endonuclease	0.0019	0.0231	0.0218
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0231	0.0619
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0102	0.1867	0.6118
Schistosoma mansoni	hypothetical protein	0.0516	1	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1867	0.6115
Schistosoma mansoni	inhibitor of apoptosis protein	0.0161	0.3022	0.3013
Brugia malayi	hypothetical protein	0.015	0.28	0.9254
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0461	0.1384
Schistosoma mansoni	hypothetical protein	0.0161	0.3022	0.3013
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0161	0.3022	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0578	0.1786
Mycobacterium ulcerans	lipase LipD	0.0036	0.0578	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0499	0.0486
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0578	0.178
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0578	0.0829
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0102	0.1867	0.6118
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0578	0.0829
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0231	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0578	0.0829
Loa Loa (eye worm)	hypothetical protein	0.015	0.28	0.9253
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0578	0.0566
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.1815	0.1805
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0231	0.329
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0578	0.8238
Loa Loa (eye worm)	hypothetical protein	0.0161	0.3022	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0101	0.1846	0.1835
Onchocerca volvulus		0.0036	0.0578	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0578	0.178
Schistosoma mansoni	cpg binding protein	0.0032	0.0495	0.0482
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0578	0.8238
Schistosoma mansoni	hypothetical protein	0.0032	0.0499	0.0486
Onchocerca volvulus		0.0036	0.0578	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0499	0.1511
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0049	0.0036
Schistosoma mansoni	hypothetical protein	0.007	0.1234	0.1222
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0578	0.0829
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0993	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0578	0.1786
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1815	0.5941
Echinococcus multilocularis	geminin	0.0516	1	1
Onchocerca volvulus	Deterin homolog	0.0161	0.3022	1
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0499	0.1518
Echinococcus granulosus	cpg binding protein	0.0032	0.0495	0.0482
Brugia malayi	CHE-14 protein	0.0043	0.0702	0.2202
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0231	0.0218
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0578	1
Schistosoma mansoni	cpg binding protein	0.0032	0.0495	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0578	0.178
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0578	0.0566
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0578	0.8238
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0578	1
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0161	0.3022	0.3013
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0578	1
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0578	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0578	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0578	0.178
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0578	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0499	0.1511
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0231	0.5
Schistosoma mansoni	hypothetical protein	0.0032	0.0499	0.0486
Loa Loa (eye worm)	hypothetical protein	0.007	0.1234	0.3984
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0231	0.0218
Brugia malayi	beta-lactamase	0.0036	0.0578	0.1786
Echinococcus multilocularis	protein patched	0.0043	0.0702	0.069
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0231	0.0611
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.1815	0.5945
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0578	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0702	0.2196
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0231	0.5
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0161	0.3022	0.3013
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0578	0.0829
Schistosoma mansoni	cpg binding protein	0.003	0.0461	0.0448
Brugia malayi	beta-lactamase family protein	0.0036	0.0578	0.1786
Loa Loa (eye worm)	hypothetical protein	0.0052	0.089	0.2829
Onchocerca volvulus		0.0036	0.0578	0.0459
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0499	0.0486
Echinococcus multilocularis	Niemann Pick C1 protein	0.0142	0.2653	0.2643
Echinococcus granulosus	expressed conserved protein	0.0093	0.1697	0.1686
Echinococcus multilocularis	cpg binding protein	0.0032	0.0495	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0578	0.178

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.04 uM	In vitro cytotoxicity against human leukemic HL-60 cell line.	ChEMBL.	7650675
IC50 (functional)	= 1.04 uM	In vitro cytotoxicity against human leukemic HL-60 cell line.	ChEMBL.	7650675
IC50 (binding)	= 20 uM	In vitro 50% inhibition of topoisomerase II mediated k-DNA decatenation	ChEMBL.	7650675
IC50 (binding)	= 20 uM	In vitro 50% inhibition of topoisomerase II mediated k-DNA decatenation	ChEMBL.	7650675

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	7650675

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.

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Detailed information for compound 181601