TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.587 | Formula: C30H34O6
H donors: 1 H acceptors: 3 LogP: 8.16 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCOC(=O)OCOc1ccc(cc1C12CC3CC(C2)CC(C1)C3)c1ccc(cc1)/C=C/C(=O)O
InChi: 1S/C30H34O6/c1-2-11-34-29(33)36-19-35-27-9-8-25(24-6-3-20(4-7-24)5-10-28(31)32)15-26(27)30-16-21-12-22(17-30)14-23(13-21)18-30/h3-10,15,21-23H,2,11-14,16-19H2,1H3,(H,31,32)/b10-5+
InChiKey: WSCSPELWWVVDAJ-BJMVGYQFSA-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
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.0598	0.0705
Loa Loa (eye worm)	hypothetical protein	0.003	0.0175	0.0177
Echinococcus granulosus	thioredoxin glutathione reductase	0.0053	0.043	0.0506
Echinococcus granulosus	geminin	0.019	0.1961	0.2311
Loa Loa (eye worm)	hypothetical protein	0.0265	0.2801	0.2841
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0018	0.0018
Schistosoma mansoni	hypothetical protein	0.0297	0.3152	0.3168
Brugia malayi	Zinc finger, C2H2 type family protein	0.0347	0.3713	0.3755
Mycobacterium tuberculosis	Probable oxidoreductase	0.0135	0.134	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0053	0.043	1
Loa Loa (eye worm)	thioredoxin reductase	0.0053	0.043	0.0436
Loa Loa (eye worm)	zinc finger protein	0.0347	0.3713	0.3766
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0288	0.0288
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.0598	0.0566
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.0598	0.0598
Echinococcus multilocularis	musashi	0.003	0.0175	0.0175
Brugia malayi	Thioredoxin reductase	0.0053	0.043	0.0418
Loa Loa (eye worm)	glutathione reductase	0.0053	0.043	0.0436
Schistosoma mansoni	hypothetical protein	0.004	0.0288	0.025
Schistosoma mansoni	survival motor neuron protein	0.0054	0.0441	0.0407
Echinococcus multilocularis	microtubule associated protein 2	0.0775	0.8486	0.8486
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.0598	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0169	0.0171
Brugia malayi	Protein kinase domain containing protein	0.0897	0.9859	1
Echinococcus multilocularis	calcium activated potassium channel	0.0299	0.3177	0.3177
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0068	0.0598	0.4283
Echinococcus multilocularis	geminin	0.019	0.1961	0.1961
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0288	0.025
Schistosoma mansoni	lamin	0.003	0.0175	0.0135
Leishmania major	trypanothione reductase	0.0053	0.043	0.697
Plasmodium vivax	glutathione reductase, putative	0.0053	0.043	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0175	0.0177
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0601	0.6543	0.6543
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0135	0.134	1
Brugia malayi	glutathione reductase	0.0053	0.043	0.0418
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.0598	1
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0347	0.3713	0.3713
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0175	0.0177
Entamoeba histolytica	hypothetical protein	0.004	0.0288	0.5
Echinococcus granulosus	calcium activated potassium channel	0.0299	0.3177	0.3744
Schistosoma mansoni	serine/threonine protein kinase	0.0299	0.3177	0.3194
Echinococcus granulosus	intermediate filament protein	0.003	0.0175	0.0206
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.0598	0.0566
Echinococcus granulosus	survival motor neuron protein 1	0.0265	0.2801	0.33
Entamoeba histolytica	hypothetical protein	0.004	0.0288	0.5
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0018	0.0042	0.0042
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0018	0.0042	0.005
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0299	0.3177	0.3177
Treponema pallidum	NADH oxidase	0.0018	0.0042	0.5
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0053	0.043	0.2985
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.0598	1
Brugia malayi	intermediate filament protein	0.003	0.0175	0.0159
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0135	0.134	1
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0601	0.6543	0.7711
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0121	0.1189	0.8837
Schistosoma mansoni	serine/threonine protein kinase	0.0299	0.3177	0.3194
Echinococcus granulosus	lamin dm0	0.003	0.0175	0.0206
Mycobacterium tuberculosis	Probable reductase	0.0121	0.1189	0.8837
Plasmodium falciparum	thioredoxin reductase	0.0053	0.043	1
Trichomonas vaginalis	CAMK family protein kinase	0.0601	0.6543	0.6623
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0299	0.3177	0.3744
Schistosoma mansoni	serine/threonine protein kinase	0.0299	0.3177	0.3194
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.0897	0.9859	1
Schistosoma mansoni	serine/threonine protein kinase	0.0299	0.3177	0.3194
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0121	0.1189	0.8837
Schistosoma mansoni	hypothetical protein	0.0054	0.0441	0.0407
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0053	0.043	0.043
Toxoplasma gondii	thioredoxin reductase	0.0053	0.043	0.697
Schistosoma mansoni	intermediate filament proteins	0.003	0.0175	0.0135
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0135	0.134	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.0441	0.043
Plasmodium falciparum	glutathione reductase	0.0053	0.043	1
Echinococcus multilocularis	hypothetical protein	0.0297	0.3152	0.3152
Schistosoma mansoni	microtubule-associated protein tau	0.0775	0.8486	0.8601
Echinococcus granulosus	lamin	0.003	0.0175	0.0206
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0299	0.3177	0.3744
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0288	0.0339
Trichomonas vaginalis	CAMK family protein kinase	0.0601	0.6543	0.6623
Entamoeba histolytica	hypothetical protein	0.004	0.0288	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0018	0.0042	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.0598	1
Schistosoma mansoni	hypothetical protein	0.0297	0.3152	0.3168
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0018	0.0042	0.5
Brugia malayi	hypothetical protein	0.004	0.0288	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0297	0.3152	0.3198
Plasmodium vivax	thioredoxin reductase, putative	0.0053	0.043	1
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0299	0.3177	0.3177
Trichomonas vaginalis	CAMK family protein kinase	0.0897	0.9859	1
Schistosoma mansoni	hypothetical protein	0.019	0.1961	0.1954
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0018	0.0042	0.0025
Schistosoma mansoni	serine/threonine protein kinase	0.0299	0.3177	0.3194
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0121	0.1189	0.8837
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0175	0.0159
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.0598	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0121	0.1189	0.8837
Entamoeba histolytica	hypothetical protein	0.004	0.0288	0.5
Echinococcus multilocularis	lamin	0.003	0.0175	0.0175
Mycobacterium tuberculosis	Probable dehydrogenase	0.0121	0.1189	0.8837
Brugia malayi	hypothetical protein	0.0265	0.2801	0.2828
Schistosoma mansoni	lamin	0.003	0.0175	0.0135
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0018	0.0042	0.5
Echinococcus multilocularis	lamin dm0	0.003	0.0175	0.0175
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0018	0.0042	0.5
Echinococcus granulosus	zinc finger transcription factor gli2	0.0347	0.3713	0.4375
Schistosoma mansoni	serine/threonine kinase	0.0897	0.9859	1
Trypanosoma brucei	trypanothione reductase	0.0053	0.043	1
Brugia malayi	Kinase associated domain 1 family protein	0.0297	0.3152	0.3185
Echinococcus multilocularis	survival motor neuron protein 1	0.0265	0.2801	0.2801
Echinococcus granulosus	microtubule associated protein 2	0.0775	0.8486	1
Onchocerca volvulus		0.0054	0.0441	1
Schistosoma mansoni	hypothetical protein	0.019	0.1961	0.1954

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.32 uM	Antiproliferative activity against human NCI-H460 cells incubated for 24 hrs drug exposure measured after 48 hrs of recovery by sulforhodamine B assay	ChEMBL.	22365912

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22365912

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: CHEMBL1956613

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1617259