TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 309.402 | Formula: C20H23NO2
H donors: 2 H acceptors: 2 LogP: 5.12 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1c(c2ccc(cc2)O)n(c2c1cc(O)cc2)CCC
InChi: 1S/C20H23NO2/c1-3-5-17-18-13-16(23)10-11-19(18)21(12-4-2)20(17)14-6-8-15(22)9-7-14/h6-11,13,22-23H,3-5,12H2,1-2H3
InChiKey: VBYQKPXMZLZSOE-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
Schistosoma mansoni	smdr2	0.0386	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0386	1	1
Loa Loa (eye worm)	hypothetical protein	0.0386	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0386	1	1
Loa Loa (eye worm)	hypothetical protein	0.0201	0.4902	0.4902
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0386	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0124	0.2765	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0386	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0386	1	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0124	0.2765	0.2765
Loa Loa (eye worm)	hypothetical protein	0.0124	0.2765	0.2765
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0137	0.312	0.1421
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0137	0.312	0.312
Echinococcus multilocularis	ATP binding cassette sub family B	0.0382	0.9881	0.9881
Entamoeba histolytica	P-glycoprotein-2, putative	0.0386	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0137	0.312	1
Echinococcus multilocularis		0.0124	0.2765	0.2765
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0124	0.2765	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0386	1	1
Loa Loa (eye worm)	hypothetical protein	0.0137	0.312	0.312
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0386	1	1
Echinococcus multilocularis	sodium channel protein	0.0095	0.1981	0.1981
Brugia malayi	multidrug resistance related protein 1	0.0137	0.312	0.312
Giardia lamblia	ABC transporter, putative	0.0137	0.312	1
Schistosoma mansoni	multidrug resistance protein	0.0137	0.312	0.312
Leishmania major	ABC-thiol transporter	0.0137	0.312	0.1421
Echinococcus granulosus	multidrug resistance associated protein 7	0.0137	0.312	0.312
Schistosoma mansoni	multidrug resistance protein	0.0137	0.312	0.312
Entamoeba histolytica	P-glycoprotein 6, putative	0.0124	0.2765	0.0161
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0124	0.2765	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0102	0.2162	0.2162
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0124	0.2765	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0031	0.0222	0.0222
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0137	0.312	0.0645
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0137	0.312	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0386	1	1
Loa Loa (eye worm)	hypothetical protein	0.0137	0.312	0.312
Brugia malayi	ABC transporter family protein	0.0386	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0222	0.0222
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0124	0.2765	0.2765
Trypanosoma brucei	p-glycoprotein	0.0137	0.312	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0386	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0137	0.312	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0132	0.3002	0.3002
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0386	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0137	0.312	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0031	0.0222	0.0222
Schistosoma mansoni	smdr1	0.0124	0.2765	0.2765
Giardia lamblia	Multidrug resistance-associated protein 1	0.0137	0.312	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0094	0.194	0.194
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0124	0.2765	0.5
Leishmania major	ATP-binding cassette protein subfamily B, member 1, putative	0.0124	0.2765	0.0977
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0267	0.6717	0.6717
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0386	1	1
Leishmania major	p-glycoprotein	0.0386	1	1
Echinococcus granulosus	voltage gated potassium channel	0.0031	0.0222	0.0222
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0386	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0094	0.194	0.194
Loa Loa (eye worm)	ABC transporter	0.0124	0.2765	0.2765
Echinococcus multilocularis	multidrug resistance protein 1	0.0386	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0222	0.0222
Leishmania major	pentamidine resistance protein 1	0.0137	0.312	0.1421
Echinococcus multilocularis	multidrug resistance protein 1	0.0267	0.6717	0.6717
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0124	0.2765	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0222	0.0222
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0137	0.312	0.0492
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0386	1	1
Brugia malayi	ABC transporter	0.0124	0.2765	0.2765
Entamoeba histolytica	P-glycoprotein-1	0.0386	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0386	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0124	0.2765	0.2765
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0386	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0386	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0132	0.3002	0.7501
Echinococcus multilocularis	ATP binding cassette sub family B	0.0124	0.2765	0.2765
Schistosoma mansoni	multidrug resistance protein	0.0386	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0386	1	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0386	1	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0094	0.194	0.194
Brugia malayi	ABC transporter	0.0119	0.2646	0.2646
Entamoeba histolytica	P-glycoprotein-2	0.0386	1	1
Schistosoma mansoni	multidrug resistance protein	0.0119	0.2646	0.2646
Onchocerca volvulus		0.0386	1	0.5
Brugia malayi	hypothetical protein	0.0124	0.2765	0.2765
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0137	0.312	0.0645
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0094	0.194	0.194
Echinococcus multilocularis	multidrug resistance protein 1	0.0386	1	1
Schistosoma mansoni	multidrug resistance protein	0.0386	1	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0386	1	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0137	0.312	0.312
Echinococcus multilocularis	ATP binding cassette sub family B	0.0124	0.2765	0.2765
Echinococcus granulosus	sodium channel protein	0.0095	0.1981	0.1981
Loa Loa (eye worm)	ABC transporter	0.0124	0.2765	0.2765
Trichomonas vaginalis	abcb9, putative	0.0386	1	1
Leishmania major	ATP-binding cassette protein subfamily B, member 3, putative	0.0124	0.2765	0.0977
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0137	0.312	0.1421
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0124	0.2765	0.5
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0124	0.2765	0.2765
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0386	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0386	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0082	0.1622	0.1622
Plasmodium vivax	multidrug resistance protein 1, putative	0.0386	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0386	1	1
Schistosoma mansoni	multidrug resistance protein	0.0124	0.2765	0.2765
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0386	1	1
Schistosoma mansoni	multidrug resistance protein	0.0386	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0382	0.9881	0.9881
Loa Loa (eye worm)	hypothetical protein	0.0382	0.9881	0.9881
Trichomonas vaginalis	ABC transporter, putative	0.0386	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0137	0.312	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0201	0.4902	0.4902
Giardia lamblia	MRP-like ABC transporter	0.0137	0.312	1
Entamoeba histolytica	P-glycoprotein-2	0.0386	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0137	0.312	0.312
Loa Loa (eye worm)	hypothetical protein	0.0201	0.4902	0.4902
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0386	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0386	1	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0124	0.2765	0.2765
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0124	0.2765	0.5
Brugia malayi	ABC transporter family protein	0.0124	0.2765	0.2765
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0137	0.312	0.1421
Entamoeba histolytica	P-glycoprotein-5	0.0386	1	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0124	0.2765	0.2765
Loa Loa (eye worm)	hypothetical protein	0.0201	0.4902	0.4902
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0031	0.0222	0.0222
Schistosoma mansoni	multidrug resistance protein	0.0137	0.312	0.312
Leishmania major	ATP-binding cassette protein subfamily C, member 8, putative	0.0124	0.2765	0.0977
Schistosoma mansoni	multidrug resistance protein	0.0137	0.312	0.312
Trichomonas vaginalis	ABC transporter, putative	0.0386	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0386	1	1
Echinococcus multilocularis	voltage gated potassium channel	0.0031	0.0222	0.0222
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0386	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0102	0.2162	0.2162
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0137	0.312	0.0645
Echinococcus granulosus	multidrug resistance protein 1	0.0386	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0386	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0386	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0119	0.2646	0.2646
Loa Loa (eye worm)	hypothetical protein	0.0386	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0386	1	1
Leishmania major	p-glycoprotein e	0.0137	0.312	0.1421
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0386	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0119	0.2646	0.2646
Trichomonas vaginalis	abcb9, putative	0.0386	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0386	1	1
Toxoplasma gondii	hypothetical protein	0.0201	0.4902	0.2954
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0386	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0386	1	1
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0095	0.1981	0.1981
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0137	0.312	0.1421
Echinococcus granulosus	ATP binding cassette sub family B	0.0119	0.2646	0.2646
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0386	1	0.5
Brugia malayi	ABC transporter transmembrane region family protein	0.0124	0.2765	0.2765
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0386	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0124	0.2765	0.2765
Loa Loa (eye worm)	hypothetical protein	0.0119	0.2646	0.2646
Trypanosoma brucei	multidrug resistance protein E	0.0137	0.312	1
Brugia malayi	ABC transporter family protein	0.0124	0.2765	0.2765
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0119	0.2646	0.2646
Entamoeba histolytica	multidrug resistance protein, putative	0.0137	0.312	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0082	0.162	0.162
Brugia malayi	ABC transporter family protein	0.0124	0.2765	0.2765
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.2646	0.2646
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0082	0.1622	0.1622
Echinococcus granulosus	multidrug resistance protein 1	0.0267	0.6717	0.6717
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0124	0.2765	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0386	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0386	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0267	0.6717	0.6717
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0137	0.312	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0137	0.312	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0386	1	1
Plasmodium falciparum	multidrug resistance protein 1	0.0386	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0386	1	1
Entamoeba histolytica	P-glycoprotein 6, putative	0.0124	0.2765	0.0161
Echinococcus granulosus	multidrug resistance associated protein 1	0.0137	0.312	0.312
Trichomonas vaginalis	taga, putative	0.0386	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0119	0.2646	0.2646
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0386	1	1
Trichomonas vaginalis	abcb9, putative	0.0386	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0386	1	1
Entamoeba histolytica	ABC transporter, putative	0.0137	0.312	0.0645
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0119	0.2646	0.2646
Entamoeba histolytica	hypothetical protein	0.0137	0.312	0.0645
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0386	1	1
Loa Loa (eye worm)	ABC transporter	0.0124	0.2765	0.2765
Brugia malayi	P-glycoprotein-like protein	0.0124	0.2765	0.2765
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0386	1	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0137	0.312	0.312

Activities

Activity type	Activity value	Assay description	Source	Reference
RBA (binding)	= 1.7	Relative binding affinity for the calf uterine estrogen receptor measured as the ratio of molar concentration of 17-beta-estradiol (E2) and inhibitor required to decrease the amount of bound [3H]-E2 by 50%	ChEMBL.	6492074

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 45093