TDR Targets

Basic information

Technical information

TDR Targets ID: 1375571
Name: 9-(3-ethoxy-4-hydroxyphenyl)-10-(3-methoxypro pyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2 H-acridine-1,8-dione
MW: 481.624 | Formula: C29H39NO5
H donors: 1 H acceptors: 3 LogP: 4.31 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COCCCN1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(C)(C)CC2=O)c1ccc(c(c1)OCC)O
InChi: 1S/C29H39NO5/c1-7-35-24-13-18(9-10-21(24)31)25-26-19(14-28(2,3)16-22(26)32)30(11-8-12-34-6)20-15-29(4,5)17-23(33)27(20)25/h9-10,13,25,31H,7-8,11-12,14-17H2,1-6H3
InChiKey: QBIRYTNBOVFCNG-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

9-(3-ethoxy-4-hydroxy-phenyl)-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
9-(3-ethoxy-4-hydroxy-phenyl)-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-quinone
ZINC06600445
AH-487/40669447
BAS 03100099

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1478	0.4495
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0045	0.0579	0.0189
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0045	0.0579	0.0055
Onchocerca volvulus		0.0043	0.0527	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0045	0.0579	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0527	0.1604
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0527	0.1604
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0045	0.0579	0.0189
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0527	0.1604
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0527	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0103	0.2947	0.8963
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0045	0.0579	1
Schistosoma mansoni	hypothetical protein	0.0205	0.7042	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0112	0.3288	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0045	0.0579	0.0055
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0045	0.0579	0.0189
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0045	0.0579	0.0189
Leishmania major	cytochrome p450-like protein	0.0112	0.3288	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0045	0.0579	0.1762
Onchocerca volvulus		0.0043	0.0527	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0527	1
Schistosoma mansoni	cytochrome P450	0.0045	0.0579	0.027
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1003	0.0907
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1003	0.1091
Brugia malayi	Cytochrome P450 family protein	0.0112	0.3288	1
Loa Loa (eye worm)	cytochrome P450	0.0045	0.0579	0.1762
Echinococcus granulosus	cytochrome P450 2K1	0.0045	0.0579	0.0467
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0112	0.3288	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1003	0.0907
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0527	0.1604
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0045	0.0579	0.0055
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0045	0.0579	0.1762
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0527	0.1604
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0527	0.0191
Mycobacterium leprae	Conserved hypothetical protein	0.0045	0.0579	1
Echinococcus multilocularis		0.0045	0.0579	0.0467
Echinococcus granulosus	geminin	0.0205	0.7042	1
Trypanosoma cruzi	cytochrome P450, putative	0.0112	0.3288	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0045	0.0579	0.0055
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0045	0.0579	0.1762
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0045	0.0579	0.0055
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0527	0.039
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0045	0.0579	0.0055
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0045	0.0579	0.1762
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1003	0.1091
Brugia malayi	Cytochrome P450 family protein	0.0103	0.2947	0.8963
Brugia malayi	Cytochrome P450 family protein	0.0112	0.3288	1
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0579	0.1762
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0045	0.0579	0.0055
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0045	0.0579	0.0055
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0045	0.0579	0.0189
Brugia malayi	cytochrome P450	0.0045	0.0579	0.1762
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0045	0.0579	0.0189
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0045	0.0579	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0066	0.0199
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0527	0.1604
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0045	0.0579	0.0189
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0045	0.0579	0.0055
Trypanosoma cruzi	cytochrome P450, putative	0.0112	0.3288	1
Trypanosoma brucei	cytochrome P450, putative	0.0112	0.3288	1
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0045	0.0579	0.0189
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1003	0.305
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1003	0.0907
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0045	0.0579	0.0055
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1003	0.1091
Schistosoma mansoni	hypothetical protein	0.0045	0.0579	0.027
Mycobacterium leprae	putative cytochrome p450	0.0045	0.0579	1
Leishmania major	cytochrome p450-like protein	0.0045	0.0579	0.1762
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0045	0.0579	0.0189
Loa Loa (eye worm)	cytochrome P450 family protein	0.0112	0.3288	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0527	0.1604
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0527	0.1604
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0045	0.0579	0.0189
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0263	0.0799
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0527	0.1604
Onchocerca volvulus		0.0043	0.0527	0.5
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0045	0.0579	0.0189
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0045	0.0579	0.0189
Schistosoma mansoni	hypothetical protein	0.0205	0.7042	1
Loa Loa (eye worm)	CYP4Cod1	0.0112	0.3288	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0527	1
Leishmania major	cytochrome p450-like protein	0.0045	0.0579	0.1762
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0045	0.0579	0.0189
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0045	0.0579	0.1762
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0045	0.0579	0.0055
Leishmania major	hypothetical protein, conserved	0.0043	0.0527	0.1604
Trichomonas vaginalis	esterase, putative	0.0043	0.0527	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0045	0.0579	0.0055
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0045	0.0579	0.0189
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0045	0.0579	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0527	0.1604
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0527	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0527	0.1604
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0527	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0263	0.0799
Echinococcus multilocularis	geminin	0.0205	0.7042	1
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0045	0.0579	0.0055
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0045	0.0579	0.0189
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1003	0.305
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0045	0.0579	0.0189
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0045	0.0579	0.0055
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0045	0.0579	0.0055
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0045	0.0579	0.0189
Brugia malayi	beta-lactamase	0.0043	0.0527	0.1604
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0045	0.0579	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0527	0.1604
Toxoplasma gondii	ABC1 family protein	0.0043	0.0527	0.9101
Brugia malayi	beta-lactamase family protein	0.0043	0.0527	0.1604
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0527	0.039
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0045	0.0579	0.0055
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0527	0.0191
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0045	0.0579	0.0055
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0045	0.0579	0.0189
Brugia malayi	beta-lactamase family protein	0.0043	0.0527	0.1604
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1003	0.1091
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0527	1
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0045	0.0579	0.0055

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2378 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 0.3548 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	0.7375 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.581 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1496591

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1375571