TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 543.655 | Formula: C35H33N3O3
H donors: 2 H acceptors: 4 LogP: 6.19 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)N[C@H](c1ccc(nc1)C1CC1)C
InChi: 1S/C35H33N3O3/c1-21-23(3)38(20-24-8-10-25(11-9-24)29-6-4-5-7-30(29)35(40)41)33-17-15-27(18-31(21)33)34(39)37-22(2)28-14-16-32(36-19-28)26-12-13-26/h4-11,14-19,22,26H,12-13,20H2,1-3H3,(H,37,39)(H,40,41)/t22-/m0/s1
InChiKey: OCMRCQQELDIZEH-QFIPXVFZSA-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	No 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 granulosus	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0104	0.0242
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0026	0.0047	0.0002
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0032	0.0104	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0368	0.0862
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0104	1
Loa Loa (eye worm)	beta-lactamase	0.0032	0.0104	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0104	0.0242
Leishmania major	hypothetical protein, conserved	0.0032	0.0104	1
Schistosoma mansoni	hypothetical protein	0.0278	0.2316	0.2282
Brugia malayi	hypothetical protein	0.0026	0.0047	0.0012
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0278	0.2316	0.5424
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0002
Loa Loa (eye worm)	calpain family protein 1	0.0029	0.0068	0.0159
Toxoplasma gondii	ABC1 family protein	0.0032	0.0104	0.1768
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0026	0.0047	0.4536
Toxoplasma gondii	aminopeptidase n, putative	0.0026	0.0047	0.0422
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0068	0.0159
Onchocerca volvulus	Phospholipase A2 homolog	0.0062	0.0368	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0026	0.0045	0.0369
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0046	0.0228	0.0228
Toxoplasma gondii	aminopeptidase N, putative	0.0026	0.0047	0.0422
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0032	0.0104	0.1405
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0026	0.0047	0.0422
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0026	0.0047	0.4536
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0039	0.0091
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0104	0.0242
Trichomonas vaginalis	penicillin-binding protein, putative	0.0032	0.0104	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0026	0.0047	0.4536
Schistosoma mansoni	peptidase Clp (S14 family)	0.0071	0.0447	0.0404
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0046	0.0228	0.0786
Mycobacterium leprae	conserved hypothetical protein	0.0032	0.0104	0.1768
Echinococcus multilocularis	importin subunit beta 1	0.0026	0.0045	0.0045
Schistosoma mansoni	microtubule-associated protein tau	0.1129	1	1
Plasmodium vivax	importin-beta 2, putative	0.0026	0.0045	0.0369
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0047
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0071	0.0447	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0047
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0071	0.0447	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0032	0.0104	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0026	0.0047	0.4536
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0071	0.0447	1
Brugia malayi	calpain family protein 1	0.0029	0.0068	0.0125
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0026	0.0047	0.4536
Brugia malayi	hypothetical protein	0.0227	0.1861	1
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0026	0.0047	0.0422
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.0111
Onchocerca volvulus		0.0032	0.0104	0.1751
Brugia malayi	beta-lactamase family protein	0.0032	0.0104	0.0321
Onchocerca volvulus		0.0032	0.0104	0.1751
Brugia malayi	hypothetical protein	0.0026	0.0047	0.0012
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0032	0.0104	0.0059
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0026	0.0047	0.4536
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0071	0.0447	0.0447
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0026	0.0047	0.4536
Trichomonas vaginalis	esterase, putative	0.0032	0.0104	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0104	1
Onchocerca volvulus	Phospholipase A2 homolog	0.0062	0.0368	1
Brugia malayi	Phospholipase A2 family protein	0.0062	0.0368	0.1778
Trichomonas vaginalis	D-aminoacylase, putative	0.0032	0.0104	1
Brugia malayi	calpain family protein 1	0.0029	0.0068	0.0125
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.003	0.008	0.0035
Trypanosoma brucei	Aminopeptidase M1, putative	0.0026	0.0047	0.038
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0026	0.0047	0.0047
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0002
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0026	0.0047	0.038
Trichomonas vaginalis	D-aminoacylase, putative	0.0032	0.0104	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0002
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0071	0.0447	1
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0026	0.0047	0.4536
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0047
Onchocerca volvulus		0.0032	0.0104	0.1751
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.0111
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0494	0.4271	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0046	0.0228	0.0786
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0104	0.1768
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0045	0.0106
Plasmodium falciparum	importin beta, putative	0.0026	0.0045	0.0369
Trypanosoma brucei	hypothetical protein, conserved	0.0032	0.0104	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0032	0.0104	0.0104
Echinococcus granulosus	calpain A	0.003	0.008	0.0035
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0071	0.0447	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0026	0.0047	0.4536
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0447	0.1047
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0026	0.0047	0.0002
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0032	0.0104	0.0242
Loa Loa (eye worm)	TATA binding protein associated factor	0.0026	0.0047	0.0111
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0071	0.0447	0.5
Trypanosoma brucei	Aminopeptidase M1, putative	0.0026	0.0047	0.038
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0047
Echinococcus multilocularis	aminopeptidase N	0.0026	0.0047	0.0047
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0026	0.0047	0.0422
Loa Loa (eye worm)	aminopeptidase N	0.0026	0.0047	0.0111
Brugia malayi	Peptidase family M1 containing protein	0.0026	0.0047	0.0012
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0029	0.0068	0.0023
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.003	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0368	0.0862
Brugia malayi	TATA binding protein associated factor	0.0026	0.0047	0.0012
Echinococcus multilocularis	calpain A	0.003	0.008	0.008
Brugia malayi	RNA, U transporter 1	0.0074	0.0478	0.2383
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0026	0.0047	0.4536
Brugia malayi	Peptidase family M1 containing protein	0.0026	0.0047	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0104	0.0242
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0026	0.0047	0.0422
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0026	0.0047	0.4536
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0002
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0207	0.1683	1
Mycobacterium leprae	Probable lipase LipE	0.0032	0.0104	0.1768
Mycobacterium ulcerans	beta-lactamase	0.0032	0.0104	0.1405
Trypanosoma brucei	aminopeptidase, putative	0.0026	0.0047	0.038
Echinococcus multilocularis	microtubule associated protein 2	0.1129	1	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0071	0.0447	0.5
Entamoeba histolytica	aminopeptidase, putative	0.0026	0.0047	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0046	0.0228	0.4744
Trypanosoma cruzi	aminopeptidase, putative	0.0026	0.0047	0.4536
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0071	0.0447	0.0404
Trypanosoma cruzi	aminopeptidase, putative	0.0026	0.0047	0.4536
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0026	0.0047	0.0002
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0026	0.0047	0.0002
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0047	0.0047
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0071	0.0447	1
Echinococcus granulosus	aminopeptidase N	0.0026	0.0047	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.0111
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0026	0.0047	0.4536
Mycobacterium ulcerans	esterase/lipase LipP	0.0032	0.0104	0.1405
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0104	0.0242
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0026	0.0047	0.4536
Echinococcus granulosus	peptidase Clp S14 family	0.0046	0.0228	0.0183
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0494	0.4271	0.4245
Brugia malayi	Probable ClpP-like protease	0.0071	0.0447	0.2213
Echinococcus granulosus	snurportin 1	0.0278	0.2316	0.2282
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0071	0.0447	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0032	0.0104	0.0059
Echinococcus multilocularis	snurportin 1	0.0278	0.2316	0.2316
Brugia malayi	beta-lactamase	0.0032	0.0104	0.0321
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.003	0.008	0.0035
Brugia malayi	Peptidase family M1 containing protein	0.0026	0.0047	0.0012
Toxoplasma gondii	aminopeptidase N protein	0.0026	0.0047	0.0422
Mycobacterium ulcerans	hypothetical protein	0.0032	0.0104	0.1405
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0032	0.0104	0.0059
Mycobacterium ulcerans	lipase LipD	0.0032	0.0104	0.1405
Trichomonas vaginalis	D-aminoacylase, putative	0.0032	0.0104	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0104	0.0242
Brugia malayi	beta-lactamase family protein	0.0032	0.0104	0.0321
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0071	0.0447	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.003	0.008	0.0035
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0071	0.0447	1
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0494	0.4271	0.4245
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0494	0.4271	0.4271
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0026	0.0047	0.0111

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 59 nM	BindingDB_Patents: Lanthascreen Competitive Binding Assay. The assay was performed according to manufacturer protocol. A mixture of nM GST-PPARG-LBD, 5 nM Tb-GST-antibody, 5 nM Fluormone Pan-PPAR Green, and serial dilutions of the experimental compound, beginning at 10 µM downwards, was added to wells of black 384-well low-volume plates (Greiner) to a total volume of 18 µL. All dilutions were made in TR-FRET assay buffer C. DMSO at 2% final concentration was used as a no-ligand control. Experiment was performed in triplicate, and incubated for 2 hours in the dark prior to assay read in Perkin Elmer ViewLux ultra HTS microplate reader. FRET signal was measured by excitation at 340 nm and emission at 520 nm for fluorescein and 490 nm for terbium. Fold change over DMSO was calculated using GraphPad Prism Software (La Jolla, Calif.) by calculating 520 nm/490 nm ratio. Graphs were plotted as fold change of FRET signal for compound treatment over DMSO-only control.	ChEMBL.	No reference

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: CHEMBL3639982

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 1982420