TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 614.64 | Formula: C38H30O8
H donors: 4 H acceptors: 8 LogP: 6.38 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3CCc2ccccc2)O)O)C(=O)c2c(C1=O)c(CCc1ccccc1)c(c(c2)O)O
InChi: 1S/C38H30O8/c1-19-29(37(45)25-17-27(39)35(43)23(31(25)33(19)41)15-13-21-9-5-3-6-10-21)30-20(2)34(42)32-24(16-14-22-11-7-4-8-12-22)36(44)28(40)18-26(32)38(30)46/h3-12,17-18,39-40,43-44H,13-16H2,1-2H3
InChiKey: IVBKZDLBSIWCDU-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	BCL2-like 1	Starlite/ChEMBL	References
Homo sapiens	B-cell CLL/lymphoma 2	Starlite/ChEMBL	References
Homo sapiens	myeloid cell leukemia 1	Starlite/ChEMBL	References
Homo sapiens	BCL2-related protein A1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	Get druggable targets OG5_139665	All targets in OG5_139665
Echinococcus granulosus	EGFP:Bcl2 fusion protein	Get druggable targets OG5_139665	All targets in OG5_139665

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	nuclear receptor 2DBD-gamma	0.0011	0.0029	0.0117
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0029	0.0117
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0029	0.0029
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0029	0.0117
Schistosoma mansoni	protein kinase	0.0125	0.1137	0.4513
Brugia malayi	hypothetical protein	0.0027	0.0188	0.0747
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0029	0.0117
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0029	0.0029
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0029	0.0117
Brugia malayi	ecdysteroid receptor	0.0011	0.0029	0.0117
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0029	0.0117
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0355	0.0355
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0029	0.0117
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0267	0.2519	0.2519
Brugia malayi	hypothetical protein	0.0029	0.0203	0.0806
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0029	0.0117
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0029	0.0117
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.1035	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0029	0.0029
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0029	0.0117
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0355	0.0355
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0029	0.0117
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0029	0.0029
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0267	0.2519	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0188	0.0747
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0029	0.0029
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0029	0.0117
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0029	0.0117
Schistosoma mansoni	hypothetical protein	0.0267	0.2519	1
Echinococcus multilocularis	PKC activated phosphatase 1 inhibitor	0.0029	0.0203	0.0203
Schistosoma mansoni	protein kinase	0.0125	0.1137	0.4513
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0029	0.0117
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0355	0.1411
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0029	0.0117
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0029	0.0117
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0042	0.0042
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0188	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0029	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0029	0.0117
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0029	0.0029
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0188	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0355	0.1411
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0355	0.0355
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0029	0.0029
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1052	0.4174
Schistosoma mansoni	apoptosis regulator bax	0.0267	0.2519	1
Brugia malayi	steroid hormone receptor	0.0011	0.0029	0.0117
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0029	0.0117
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0042	0.0042
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0029	0.0117
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0125	0.1137	0.1137
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0029	0.0117
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0029	0.0117
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0029	0.0029
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0029	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0029	0.0117
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0029	0.0029
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0188	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0029	0.0117
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0188	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0029	0.0117
Echinococcus granulosus	PKC activated phosphatase 1 inhibitor	0.0029	0.0203	0.0203
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0029	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0029	0.0117
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0029	0.0117
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0029	0.0029
Brugia malayi	nuclear hormone receptor	0.0011	0.0029	0.0117
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0029	0.0117
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0355	0.1411
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0267	0.2519	0.2519
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0029	0.0029
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0125	0.1137	0.1137
Leishmania major	hypothetical protein, conserved	0.0027	0.0188	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0188	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0029	0.0117
Brugia malayi	hypothetical protein	0.0018	0.0094	0.0374
Loa Loa (eye worm)	apoptosis regulator protein	0.0267	0.2519	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0029	0.0029
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0029	0.0029
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0188	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0029	0.0117
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0267	0.2519	1
Schistosoma mansoni	protein phosphatase 1 inhibitor potentiated by protein kinase C	0.0029	0.0203	0.0806
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0029	0.0117
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0029	0.0117
Onchocerca volvulus		0.0029	0.0203	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0029	0.0117
Schistosoma mansoni	hypothetical protein	0.0267	0.2519	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0029	0.0029
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0029	0.0117
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0029	0.0117
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0029	0.0117
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1052	0.4174
Schistosoma mansoni	hypothetical protein	0.0267	0.2519	1
Loa Loa (eye worm)	hypothetical protein	0.0267	0.2519	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0029	0.0029
Schistosoma mansoni	hypothetical protein	0.0012	0.0042	0.0167
Schistosoma mansoni	coup transcription factor	0.0011	0.0029	0.0117
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0029	0.0117
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0188	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0355	0.1411
Brugia malayi	MH2 domain containing protein	0.0116	0.1052	0.4174
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0029	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0029	0.0117
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0355	0.0355
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0355	0.1411
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0029	0.0117
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0029	0.0117
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0029	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0203	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0029	0.0117

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Binding affinity Bcl-xL at 200 uM by one-dimensional 1H nuclear magnetic resonance spectroscopy	ChEMBL.	21033669
Activity (functional)		Reduction of spleen weight in ip dosed human Bcl2 expressing B6 transgenic BALB/c mouse administered as single dose after 24 hrs	ChEMBL.	21033669
EC50 (functional)	= 1.04 uM	Cytotoxicity against human H460 cells expressing high level of Bcl-2 after 72 hrs by ATP-LITE assay	ChEMBL.	21033669
EC50 (functional)	= 1.4 uM	Cytotoxicity against human PC3 cells expressing high level of Bcl-xL after 72 hrs by ATP-LITE assay	ChEMBL.	21033669
IC50 (binding)	= 1290 nM	Fluorescence Polarization Assay	BINDINGDB.	No reference
IC50 (binding)	= 1790 nM	Fluorescence Polarization Assay	BINDINGDB.	No reference
IC50 (binding)	= 2570 nM	Fluorescence Polarization Assay	BINDINGDB.	No reference
IC50 (binding)	= 9720 nM	BindingDB_Patents: Fluorescence Polarization Assay. A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR (SEQ ID NO:1)) was labeled at the N-terminus with fluorescein isothiocyanate (FITC) (Molecular Probes) and purified by HPLC. For competitive binding assays, 100 nM GST-BCL-XL DTM protein was preincubated with the tested compound at varying concentrations in 47.5 uL PBS (pH=7.4) in 96-well black plates at room temperature for 10 min, then 2.5 uL of 100 nM FITC-labeled Bak BH3 peptide was added to produce a final volume of 50 uL. The wild-type and mutant Bak BH3 peptides were included in each assay plate as positive and negative controls, respectively. After 30 min incubation at room temperature, the polarization values in millipolarization units were measured at excitation/emission wavelengths of 480/535 nm with a multilabel plate reader (PerkinElmer). IC50 was determined by fitting the experimental data to a sigmoidal dose-response nonlinear regression model.	ChEMBL.	No reference
IC50 (binding)	= 1.29 uM	Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay	ChEMBL.	21033669
IC50 (binding)	= 1.79 uM	Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay	ChEMBL.	21033669
IC50 (binding)	= 2.57 uM	Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay	ChEMBL.	21033669
IC50 (binding)	= 9.72 uM	Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay	ChEMBL.	21033669
Kd (binding)		Binding affinity Bcl-xL by isothermal titration calorimetry assay	ChEMBL.	21033669
Ki (binding)	= 0.87 uM	Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay	ChEMBL.	21033669
Ki (binding)	= 1.2 uM	Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay	ChEMBL.	21033669
Ki (binding)	= 1.73 uM	Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay	ChEMBL.	21033669
Ki (binding)	= 6.47 uM	Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay	ChEMBL.	21033669

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21033669

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: CHEMBL1269075

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 1454919