TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 538.633 | Formula: C33H34N2O5
H donors: 1 H acceptors: 4 LogP: 6.72 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)[C@H]1[C@@H](Cc2ccc(cc2)OCCc2nc(oc2C)c2ccccc2)C(=O)N1c1ccc(cc1)C(C)(C)C
InChi: 1S/C33H34N2O5/c1-21-28(34-30(40-21)23-8-6-5-7-9-23)18-19-39-26-16-10-22(11-17-26)20-27-29(32(37)38)35(31(27)36)25-14-12-24(13-15-25)33(2,3)4/h5-17,27,29H,18-20H2,1-4H3,(H,37,38)/t27-,29-/m1/s1
InChiKey: HWOKKMFQJSXDKU-XRKRLSELSA-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	peroxisome proliferator-activated receptor alpha	Starlite/ChEMBL	References
Homo sapiens	peroxisome proliferator-activated receptor gamma	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR008946,Nuclear receptor, ligand-binding,domain-containing	Get druggable targets OG5_137778	All targets in OG5_137778
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	Get druggable targets OG5_137778	All targets in OG5_137778
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Schistosoma japonicum	ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative	Get druggable targets OG5_137778	All targets in OG5_137778
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %
Brugia malayi	ecdysteroid receptor	peroxisome proliferator-activated receptor alpha	468 aa	397 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0074	0.1138	0.5
Mycobacterium ulcerans	acetolactate synthase	0.013	0.2531	0.4994
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0351	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0037	0.0239	0.0486
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.0239	0.0486
Schistosoma mansoni	acetolactate synthase	0.0195	0.4111	0.3967
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0351	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.0239	0.0486
Mycobacterium ulcerans	acetolactate synthase large subunit IlvB	0.013	0.2531	0.4994
Mycobacterium leprae	PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE)	0.0228	0.4926	1
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	0.0228	0.4926	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0037	0.0239	0.088
Loa Loa (eye worm)	steroid hormone receptor	0.0037	0.0239	0.088
Onchocerca volvulus	Protein ultraspiracle homolog	0.0037	0.0239	0.5
Giardia lamblia	Pyruvate-flavodoxin oxidoreductase	0.0033	0.0143	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0037	0.0239	0.088
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0239	0.088
Mycobacterium ulcerans	hypothetical protein	0.0074	0.1138	0.208
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0239	0.088
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0037	0.0239	0.0486
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0074	0.1138	0.5
Mycobacterium tuberculosis	Probable oxalyl-CoA decarboxylase OxcA	0.0228	0.4926	1
Mycobacterium ulcerans	hypothetical protein	0.0228	0.4926	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0037	0.0239	0.0486
Mycobacterium leprae	Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS)	0.0228	0.4926	1
Plasmodium falciparum	acyl-CoA synthetase	0.013	0.2531	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0037	0.0239	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0239	0.088
Brugia malayi	steroid hormone receptor	0.0037	0.0239	0.0486
Mycobacterium ulcerans	pyruvate or indole-3-pyruvate decarboxylase Pdc	0.013	0.2531	0.4994
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0239	0.088
Brugia malayi	photoreceptor-specific nuclear receptor	0.0037	0.0239	0.0486
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0524	0.0292
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0037	0.0239	0.088
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.0239	0.0486
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.0239	0.0486
Treponema pallidum	pyruvate oxidoreductase	0.0033	0.0143	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0037	0.0239	0.0486
Brugia malayi	nuclear receptor NHR-88	0.0037	0.0239	0.0486
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0037	0.0239	0.088
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0037	0.0239	0.088
Mycobacterium tuberculosis	Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS)	0.0228	0.4926	1
Brugia malayi	Steroid receptor seven-up type 2	0.0037	0.0239	0.0486
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0074	0.1138	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0423	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0423	0.086
Leishmania major	putative pyruvate/indole-pyruvate carboxylase, putative	0.013	0.2531	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0239	0.088
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0423	0.1558
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0037	0.0239	0.0486
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0279	0.1026
Plasmodium vivax	acyl-CoA synthetase, putative	0.013	0.2531	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0037	0.0239	0.5
Entamoeba histolytica	pyruvate:ferredoxin oxidoreductase	0.0033	0.0143	0.5
Mycobacterium ulcerans	acetolactate synthase 1 catalytic subunit	0.0228	0.4926	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0239	0.088
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0037	0.0239	0.088
Onchocerca volvulus		0.0037	0.0239	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0037	0.0239	0.0486
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.0239	0.0486
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0037	0.0239	0.088
Mycobacterium tuberculosis	Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase)	0.0097	0.1723	0.3304
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0239	0.088
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0037	0.0239	0.0486
Mycobacterium ulcerans	putative oxalyl-CoA decarboxylase	0.0228	0.4926	1
Brugia malayi	ecdysteroid receptor	0.0037	0.0239	0.0486
Brugia malayi	nuclear hormone receptor	0.0037	0.0239	0.0486
Mycobacterium ulcerans	2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase	0.004	0.0323	0.0378
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0074	0.1138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0239	0.088
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0423	1
Schistosoma mansoni	acetolactate synthase	0.0195	0.4111	0.3967
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0524	0.0292
Loa Loa (eye worm)	ILVBL protein	0.0138	0.2718	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.0239	0.0486
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	0.0131	0.2537	0.9335
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0037	0.0239	0.0486

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.5 uM	Agonist activity at PPARgamma (unknown origin) in HEK293 cells by GAL4 transactivation assay	ChEMBL.	18291645
EC50 (functional)	= 0.5 uM	Agonist activity at PPARgamma (unknown origin) in HEK293 cells by GAL4 transactivation assay	ChEMBL.	18291645
EC50 (functional)	= 0.97 uM	Agonist activity at PPARalpha (unknown origin) in HEK293 cells by GAL4 transactivation assay	ChEMBL.	18291645
EC50 (functional)	= 0.97 uM	Agonist activity at PPARalpha (unknown origin) in HEK293 cells by GAL4 transactivation assay	ChEMBL.	18291645
IC50 (ADMET)		Inhibition of CYP2C19 (unknown origin)	ChEMBL.	18291645
IC50 (binding)	0	Inhibition of human ERG by FLIPR assay	ChEMBL.	18291645
IC50 (ADMET)	0	Inhibition of CYP2C19 (unknown origin)	ChEMBL.	18291645
IC50 (ADMET)	= 3 uM	Inhibition of CYP2C9 (unknown origin)	ChEMBL.	18291645
IC50 (ADMET)	= 3 uM	Inhibition of CYP2C9 (unknown origin)	ChEMBL.	18291645
IC50 (binding)	= 4.24 uM	Inhibition of PPARgamma (unknown origin)	ChEMBL.	18291645
IC50 (binding)	= 4.24 uM	Inhibition of PPARgamma (unknown origin)	ChEMBL.	18291645
IC50 (binding)	> 15 uM	Inhibition of PPARalpha (unknown origin)	ChEMBL.	18291645
IC50 (binding)	> 15 uM	Inhibition of PPARalpha (unknown origin)	ChEMBL.	18291645
IC50 (ADMET)	> 40 uM	Inhibition of CYP3A4 (unknown origin) in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate	ChEMBL.	18291645
IC50 (ADMET)	> 40 uM	Inhibition of CYP3A4 (unknown origin) in presence of 7-benzyloxyresorufin substrate	ChEMBL.	18291645
IC50 (ADMET)	> 40 uM	Inhibition of CYP3A4 (unknown origin) in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate	ChEMBL.	18291645
IC50 (ADMET)	> 40 uM	Inhibition of CYP3A4 (unknown origin) in presence of 7-benzyloxyresorufin substrate	ChEMBL.	18291645

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: CHEMBL404451

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 518169