TDR Targets

Basic information

Technical information

TDR Targets ID: 1650859
Name: [(8S,9S,13S,14S)-17-butoxycarbonyl-13-methyl- 6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta [a]phenanthren-3-yl] 9-oxo-10H-acridine-4-car boxylate
MW: 577.709 | Formula: C37H39NO5
H donors: 1 H acceptors: 3 LogP: 8.82 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CCCCOC(=O)C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)c1cccc2c1[nH]c1ccccc1c2=O
InChi: 1S/C37H39NO5/c1-3-4-20-42-36(41)31-17-16-30-26-14-12-22-21-23(13-15-24(22)25(26)18-19-37(30,31)2)43-35(40)29-10-7-9-28-33(29)38-32-11-6-5-8-27(32)34(28)39/h5-11,13,15,21,25-26,30-31H,3-4,12,14,16-20H2,1-2H3,(H,38,39)/t25-,26-,30+,31?,37+/m1/s1
InChiKey: VJKNRKUVKMLFHQ-WOWRIZBPSA-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

9-oxo-10H-acridine-4-carboxylic acid [(8S,9S,13S,14S)-17-(butoxy-oxomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester
9-keto-10H-acridine-4-carboxylic acid [(8S,9S,13S,14S)-17-butoxycarbonyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester
NSC683783
NCI60_030108

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
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.007	0.1175	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.1175	0.5
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.003	0.0163	0.0823
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.007	0.1175	0.5
Treponema pallidum	sodium- and chloride- dependent transporter	0.003	0.0163	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Onchocerca volvulus		0.003	0.0163	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.003	0.0163	0.0292
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.1175	0.5
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0247	0.5593	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.003	0.0163	0.0823
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.1175	0.5
Plasmodium falciparum	lysophospholipase, putative	0.007	0.1175	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0247	0.5593	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.003	0.0163	0.0823
Onchocerca volvulus		0.003	0.0163	1
Toxoplasma gondii	hypothetical protein	0.003	0.0163	0.5
Loa Loa (eye worm)	solute carrier family 6 member 4	0.003	0.0163	0.0292
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.007	0.1175	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.003	0.0163	0.0823
Plasmodium falciparum	esterase, putative	0.007	0.1175	1
Leishmania major	monoglyceride lipase, putative	0.007	0.1175	0.5
Brugia malayi	hypothetical protein	0.003	0.0163	0.0292
Echinococcus multilocularis	serotonin transporter	0.003	0.0163	0.0823
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.003	0.0163	0.0292
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Trypanosoma brucei	monoglyceride lipase, putative	0.007	0.1175	0.5
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.1175	0.5
Schistosoma mansoni	amidase	0.0103	0.1986	1
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.1175	0.5
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.003	0.0163	0.0823
Onchocerca volvulus		0.003	0.0163	1
Plasmodium falciparum	lysophospholipase, putative	0.007	0.1175	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.003	0.0163	0.0292
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0103	0.1986	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0103	0.1986	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.003	0.0163	0.0823
Trypanosoma brucei	monoglyceride lipase, putative	0.007	0.1175	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1986	0.355
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.003	0.0163	0.0823
Toxoplasma gondii	hypothetical protein	0.003	0.0163	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.003	0.0163	0.0823
Schistosoma mansoni	sodium-dependent amino acid transporter	0.003	0.0163	0.0823
Schistosoma mansoni	sodium/chloride dependent transporter	0.003	0.0163	0.0823
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.003	0.0163	0.0823
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.003	0.0163	0.0823
Echinococcus multilocularis	sodium and chloride dependent glycine	0.003	0.0163	0.0823
Plasmodium falciparum	lysophospholipase, putative	0.007	0.1175	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.003	0.0163	0.0823
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.007	0.1175	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0103	0.1986	1
Onchocerca volvulus		0.003	0.0163	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.1175	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.003	0.0163	0.0292
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.003	0.0163	0.0823
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Schistosoma mansoni	fatty-acid amide hydrolase	0.0103	0.1986	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.003	0.0163	0.0823
Mycobacterium tuberculosis	4,9-DHSA hydrolase	0.0416	0.983	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.003	0.0163	0.0823
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.003	0.0163	0.0823
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.003	0.0163	0.0823
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.003	0.0163	0.5
Brugia malayi	amidase	0.0103	0.1986	0.355
Echinococcus multilocularis	sodium and chloride dependent glycine	0.003	0.0163	0.0823
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Schistosoma mansoni	sodium/chloride dependent transporter	0.003	0.0163	0.0823
Loa Loa (eye worm)	serotonin transporter b	0.003	0.0163	0.0292
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.003	0.0163	0.5
Echinococcus granulosus	serotonin transporter	0.003	0.0163	0.0823
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.003	0.0163	0.5
Trypanosoma cruzi	monoglyceride lipase, putative	0.007	0.1175	0.5
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.003	0.0163	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0103	0.1986	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.003	0.0163	0.0823
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.003	0.0163	0.0292
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.003	0.0163	0.0823
Schistosoma mansoni	sodium/chloride dependent transporter	0.003	0.0163	0.0823
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.1175	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0163	0.0292
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.003	0.0163	0.0292
Plasmodium vivax	PST-A protein	0.007	0.1175	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.232	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)	-5.106	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)	-5.088	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)	-5.088	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)	-5.081	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)	-5.073	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.061	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)	-5.048	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

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: CHEMBL2005564

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1650859