TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 507.619 | Formula: C33H33NO4
H donors: 2 H acceptors: 3 LogP: 6.93 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)c1ccccc1)C[C@H](C(=O)O)Cc1ccccc1
InChi: 1S/C33H33NO4/c1-2-19-38-31-18-13-25(21-29(33(36)37)20-24-9-5-3-6-10-24)22-30(31)23-34-32(35)28-16-14-27(15-17-28)26-11-7-4-8-12-26/h3-18,22,29H,2,19-21,23H2,1H3,(H,34,35)(H,36,37)/t29-/m1/s1
InChiKey: BUHWDRGQLOQVKS-GDLZYMKVSA-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 gamma	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	para nitrobenzyl esterase	0.0059	0.0741	0.0741
Echinococcus granulosus	geminin	0.0166	0.2341	0.2341
Toxoplasma gondii	exonuclease III APE	0.0019	0.0128	0.5
Echinococcus multilocularis	transient receptor potential cation channel	0.0326	0.4744	0.4744
Brugia malayi	Carboxylesterase family protein	0.0352	0.5133	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0356	0.0694
Echinococcus granulosus	transient receptor potential cation channel	0.001	0.000000049755	0.000000049755
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0083	0.0083
Brugia malayi	hypothetical protein	0.0059	0.0741	0.1443
Echinococcus multilocularis	neuroligin	0.0059	0.0741	0.0741
Schistosoma mansoni	acetylcholinesterase	0.0059	0.0741	0.0741
Schistosoma mansoni	hypothetical protein	0.0034	0.0356	0.0356
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0128	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0352	0.5133	0.5133
Loa Loa (eye worm)	hypothetical protein	0.0352	0.5133	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0592	0.1153
Onchocerca volvulus		0.0059	0.0741	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0352	0.5133	0.5133
Echinococcus multilocularis	ankyrin repeat protein	0.0316	0.4592	0.4592
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0741	0.1443
Mycobacterium ulcerans	carboxylesterase, LipT	0.0059	0.0741	1
Loa Loa (eye worm)	carboxylesterase	0.0352	0.5133	1
Echinococcus multilocularis	geminin	0.0166	0.2341	0.2341
Echinococcus granulosus	BC026374 protein S09 family	0.0059	0.0741	0.0741
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0128	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0059	0.0741	0.0741
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0128	0.025
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0128	0.5
Brugia malayi	Carboxylesterase family protein	0.0059	0.0741	0.1443
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0059	0.0741	0.0741
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0741	0.1443
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0741	0.1443
Echinococcus granulosus	GPCR family 2	0.0016	0.0083	0.0083
Loa Loa (eye worm)	carboxylesterase	0.0059	0.0741	0.1443
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0083	0.0162
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0592	0.1153
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0083	0.0162
Echinococcus granulosus	acetylcholinesterase	0.0352	0.5133	0.5133
Echinococcus granulosus	transient receptor potential cation channel	0.0326	0.4737	0.4737
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0741	0.1443
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0128	0.025
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0083	0.0083
Brugia malayi	Carboxylesterase family protein	0.0059	0.0741	0.1443
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0059	0.0741	1
Schistosoma mansoni	hypothetical protein	0.0166	0.2341	0.2341
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0741	0.1443
Loa Loa (eye worm)	acetylcholinesterase 1	0.0352	0.5133	1
Schistosoma mansoni	hypothetical protein	0.0166	0.2341	0.2341
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0352	0.5133	0.5133
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0128	0.5
Loa Loa (eye worm)	hypothetical protein	0.0352	0.5133	1
Echinococcus multilocularis	microtubule associated protein 2	0.0676	1	1
Brugia malayi	Carboxylesterase family protein	0.0059	0.0741	0.1443
Schistosoma mansoni	gliotactin	0.0059	0.0741	0.0741
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0059	0.0741	1
Brugia malayi	Carboxylesterase family protein	0.0352	0.5133	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0059	0.0741	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0083	0.0083
Schistosoma mansoni	ap endonuclease	0.0019	0.0128	0.0128
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0128	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0128	0.0128
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0059	0.0741	0.0741
Onchocerca volvulus		0.0059	0.0741	0.5
Onchocerca volvulus		0.0059	0.0741	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0083	0.0083
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0083	0.0083
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0128	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0676	1	1
Brugia malayi	Carboxylesterase family protein	0.0059	0.0741	0.1443
Onchocerca volvulus		0.0059	0.0741	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.0741	0.0741
Echinococcus granulosus	ankyrin repeat protein	0.0316	0.4592	0.4592
Echinococcus granulosus	para nitrobenzyl esterase	0.0059	0.0741	0.0741
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0059	0.0741	0.0741
Echinococcus multilocularis	transient receptor potential cation channel	0.001	0.000000049755	0.000000049755
Schistosoma mansoni	ap endonuclease	0.0019	0.0128	0.0128
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0316	0.4592	0.4592
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0083	0.0083
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0128	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.0741	0.0741
Trichomonas vaginalis	spcc417.12 protein, putative	0.0059	0.0741	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0083	0.0083
Echinococcus granulosus	acetylcholinesterase	0.0352	0.5133	0.5133
Schistosoma mansoni	BC026374 protein (S09 family)	0.0059	0.0741	0.0741
Echinococcus granulosus	neuroligin	0.0059	0.0741	0.0741
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0128	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.0741	0.0741
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0356	0.0694
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0592	0.1153
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0741	0.1443
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0128	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0083	0.0162
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0128	0.0128
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0128	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0741	0.1443
Loa Loa (eye worm)	carboxylesterase	0.0059	0.0741	0.1443
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0592	0.1153
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0083	0.0162
Schistosoma mansoni	hypothetical protein	0.0016	0.0083	0.0083
Onchocerca volvulus		0.0059	0.0741	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0083	0.0083
Echinococcus granulosus	carboxylesterase 5A	0.0352	0.5133	0.5133
Echinococcus multilocularis	carboxylesterase 5A	0.0352	0.5133	0.5133
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0059	0.0741	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 85.9 nM	Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay	ChEMBL.	23490155
Efficacy (binding)	= 95.7 %	Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay relative to rosiglitazone	ChEMBL.	23490155

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: CHEMBL2377521

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 1766066