TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 616.745 | Formula: C39H40N2O5
H donors: 1 H acceptors: 2 LogP: 8.99 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCn1c2ccccc2c2c1cc(cc2)OC1=C(O)C(N(C1=O)Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChi: 1S/C39H40N2O5/c1-2-3-4-5-6-12-21-40-32-16-11-10-15-30(32)31-19-18-29(24-33(31)40)46-38-37(42)34(22-28-17-20-35-36(23-28)45-26-44-35)41(39(38)43)25-27-13-8-7-9-14-27/h7-11,13-20,23-24,34,42H,2-6,12,21-22,25-26H2,1H3
InChiKey: ATPDEEMKNFGJNJ-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

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
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.444	0.4367
Onchocerca volvulus		0.0238	0.8068	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0736	0.1048
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0154	0.5004	0.644
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0736	0.1048
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0736	0.0802
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0736	0.0765
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0736	0.0765
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0736	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0736	0.1048
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.2938	0.6448
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0736	0.1048
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.2938	0.6448
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.2938	0.6658
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.053	0.1164
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0736	0.1246
Mycobacterium ulcerans	hypothetical protein	0.0154	0.5004	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.1253	0.1139
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0141	0.4556	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.3655	0.5205
Brugia malayi	beta-lactamase	0.0036	0.0736	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1202	0.1712
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0736	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0646	0.092
Onchocerca volvulus		0.0036	0.0736	0.0272
Onchocerca volvulus		0.0036	0.0736	0.0272
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0128	0.0183
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0736	0.0765
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.053	0.1164
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.4413	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0736	0.1048
Leishmania major	hypothetical protein, conserved	0.0036	0.0736	0.0615
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0736	0.1246
Toxoplasma gondii	ABC1 family protein	0.0036	0.0736	0.5968
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0736	0.0802
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1202	0.1712
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0822	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0128	0.0282
Brugia malayi	MH2 domain containing protein	0.0116	0.3655	0.5205
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.7021	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0947	0.8044
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0138	0.444	0.4367
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.0928	0.081
Toxoplasma gondii	hypothetical protein	0.0047	0.1146	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0491	0.1112
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.2938	0.6448
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0736	0.1048
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.2938	0.6448
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0947	0.1031
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0736	0.1048
Brugia malayi	Pre-SET motif family protein	0.003	0.053	0.0756
Brugia malayi	beta-lactamase family protein	0.0036	0.0736	0.1048
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0736	0.0802
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0736	0.1048
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0736	0.0802
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0736	0.1667
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0736	0.0802
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0228	0.7699	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0141	0.4556	0.6489
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.2938	0.6658
Brugia malayi	beta-lactamase family protein	0.0036	0.0736	0.1048
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0041	0.0928	0.081
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.053	0.1202
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.444	0.4367
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.3655	0.5205
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0128	0.0183
Loa Loa (eye worm)	acetyltransferase	0.0141	0.4556	0.6489
Brugia malayi	Pre-SET motif family protein	0.0209	0.7021	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0822	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0947	1
Trichomonas vaginalis	esterase, putative	0.0036	0.0736	0.0765
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.053	0.1164
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0736	0.0802
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0736	0.0765
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0822	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0736	0.1615
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0736	0.0802
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0736	0.7419
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0646	0.092
Plasmodium vivax	SET domain protein, putative	0.003	0.053	0.4912
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0041	0.0928	0.081
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.2938	0.6448
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0736	0.0802
Onchocerca volvulus		0.0036	0.0736	0.0272
Mycobacterium ulcerans	lipase LipD	0.0036	0.0736	0.1246
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0736	0.0802
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0736	0.1615
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0128	0.0291
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0141	0.4556	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1202	0.1712
Schistosoma mansoni	ap endonuclease	0.0019	0.0128	0.0282
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0736	0.0802
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0128	0.5
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0736	0.1246
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0736	0.1615
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.053	0.1164
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1202	0.1712
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0947	0.2146
Loa Loa (eye worm)	hypothetical protein	0.003	0.053	0.0756
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0736	0.1048
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0097	0.2938	0.4184
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.053	0.1164
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.8068	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0128	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0736	0.0765
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.053	0.1164
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0097	0.2938	0.4184
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0736	0.0615
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0947	0.8044
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0736	0.0615
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.053	0.3951
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.0928	0.081
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0736	0.1246
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0736	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0646	0.1417
Schistosoma mansoni	ap endonuclease	0.0019	0.0128	0.0282
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0947	0.1031

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 24 uM	Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay	ChEMBL.	21763147
IC50 (binding)	= 31 uM	Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay	ChEMBL.	21763147
IC50 (binding)	= 32 uM	Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay	ChEMBL.	21763147

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: CHEMBL1812408

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 1079444