TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 566.776 | Formula: C36H46N4O2
H donors: 3 H acceptors: 2 LogP: 6.03 Rotable bonds: 1
Rule of 5 violations (Lipinski): 2
SMILES: Oc1cccc2c1[nH]c1c2ccnc1[C@H]1[C@@H]2CCN3C[C@]42CC/C=C\CCCCN[C@H]4[C@@]2([C@H]1O2)CC/C=C\CCCC3
InChi: 1S/C36H46N4O2/c41-28-15-13-14-25-26-16-21-37-32(31(26)39-30(25)28)29-27-17-23-40-22-12-8-4-2-6-10-19-36(33(29)42-36)34-35(27,24-40)18-9-5-1-3-7-11-20-38-34/h1-2,5-6,13-16,21,27,29,33-34,38-39,41H,3-4,7-12,17-20,22-24H2/b5-1-,6-2-/t27-,29+,33-,34+,35-,36-/m0/s1
InChiKey: QKBZTZVPMNKKGN-QFQJZDFCSA-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
Plasmodium falciparum	DNA repair protein REV1, putative	0.0013	0.0243	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0043	0.1404	0.1984
Trypanosoma brucei	DNA polymerase eta, putative	0.0099	0.3626	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0043	0.1404	1
Echinococcus granulosus	geminin	0.0182	0.6928	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0043	0.1404	0.0086
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.133	0.9457
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.1404	0.381
Loa Loa (eye worm)	hypothetical protein	0.0041	0.133	0.1797
Echinococcus multilocularis	geminin	0.0182	0.6928	1
Loa Loa (eye worm)	protein disulfide isomerase	0.0008	0.0037	0.005
Loa Loa (eye worm)	DIX domain-containing protein	0.001	0.0099	0.0133
Echinococcus multilocularis	regulator of G protein signaling 7	0.001	0.0099	0.009
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	0.1404	0.0086
Trypanosoma brucei	DNA damage repair protein, putative	0.0013	0.0243	0.0575
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.133	0.1876
Loa Loa (eye worm)	hypothetical protein	0.0041	0.133	0.1797
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Loa Loa (eye worm)	beta-lactamase	0.0041	0.133	0.1797
Trypanosoma brucei	unspecified product	0.0029	0.0882	0.2354
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.133	0.9457
Echinococcus granulosus	segment polarity protein dishevelled	0.001	0.0099	0.009
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.001	0.0099	0.0084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Trypanosoma brucei	chrX additional, unordered contigs	0.0013	0.0243	0.0575
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.133	0.3603
Loa Loa (eye worm)	hypothetical protein	0.0169	0.6402	0.8653
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0013	0.0243	0.0851
Trypanosoma cruzi	DNA polymerase eta, putative	0.0099	0.3626	1
Mycobacterium leprae	Probable lipase LipE	0.0041	0.133	0.5
Brugia malayi	polk-prov protein	0.0013	0.0243	0.0281
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.133	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0069	0.2465	0.6766
Leishmania major	hypothetical protein, conserved	0.0041	0.133	0.3603
Toxoplasma gondii	hypothetical protein	0.001	0.0099	0.0255
Schistosoma mansoni	dep domain containing protein	0.001	0.0099	0.009
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.133	0.1797
Brugia malayi	ImpB/MucB/SamB family protein	0.0043	0.1404	0.1857
Leishmania major	DNA polymerase eta, putative	0.0099	0.3626	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.133	0.9457
Onchocerca volvulus		0.0041	0.133	0.1686
Brugia malayi	hypothetical protein	0.0169	0.6402	0.8646
Trichomonas vaginalis	protein disulfide isomerase, putative	0.0008	0.0037	0.0003
Echinococcus multilocularis	regulator of G protein signaling 7	0.001	0.0099	0.009
Brugia malayi	hypothetical protein	0.001	0.0099	0.0084
Trichomonas vaginalis	esterase, putative	0.0041	0.133	0.9457
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Trypanosoma brucei	hypothetical protein, conserved	0.0013	0.0243	0.0575
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0069	0.2465	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3626	0.49
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Giardia lamblia	DINP protein human, muc B family	0.0043	0.1404	1
Loa Loa (eye worm)	hypothetical protein	0.0194	0.7399	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0013	0.0243	0.0575
Giardia lamblia	DNA damage repair protein	0.0013	0.0243	0.151
Trypanosoma brucei	unspecified product	0.0029	0.0882	0.2354
Brugia malayi	beta-lactamase family protein	0.0041	0.133	0.1756
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.1404	0.381
Schistosoma mansoni	DNA polymerase eta	0.0099	0.3626	0.5208
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Trypanosoma cruzi	hypothetical protein, conserved	0.0013	0.0243	0.0575
Echinococcus granulosus	dna polymerase eta	0.0099	0.3626	0.5208
Echinococcus granulosus	dna polymerase kappa	0.0043	0.1404	0.1984
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Onchocerca volvulus		0.0041	0.133	0.1686
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0882	0.2354
Echinococcus granulosus	Pleckstrin G protein interacting region	0.001	0.0099	0.009
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0043	0.1404	0.1984
Schistosoma mansoni	regulator of G protein signaling	0.001	0.0099	0.009
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0043	0.1404	0.1984
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.1404	0.1984
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0882	0.2354
Schistosoma mansoni	hypothetical protein	0.0182	0.6928	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0194	0.7399	1
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.001	0.0099	0.009
Leishmania major	DNA polymerase kappa, putative	0.0013	0.0243	0.0575
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.133	0.3603
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.133	0.3603
Loa Loa (eye worm)	hypothetical protein	0.001	0.0099	0.0133
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Brugia malayi	regulator of G-protein signaling egl-10	0.001	0.0099	0.0084
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0043	0.1404	0.381
Brugia malayi	hypothetical protein	0.001	0.0099	0.0084
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0013	0.0243	0.0851
Plasmodium vivax	DNA repair protein REV1, putative	0.0013	0.0243	0.1597
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.1404	1
Brugia malayi	N-terminal motif family protein	0.0194	0.7399	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0099	0.3626	0.4875
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.133	0.1756
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.1404	0.381
Echinococcus granulosus	regulator of G protein signaling 7	0.001	0.0099	0.009
Loa Loa (eye worm)	Pdia4 protein	0.0008	0.0037	0.005
Trypanosoma cruzi	DNA damage repair protein, putative	0.0013	0.0243	0.0575
Trypanosoma brucei	DNA damage repair protein, putative	0.0013	0.0243	0.0575
Loa Loa (eye worm)	hypothetical protein	0.0041	0.133	0.1797
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.133	0.936
Schistosoma mansoni	DNA polymerase IV / kappa	0.0013	0.0243	0.03
Onchocerca volvulus		0.0041	0.133	0.1686
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.1404	1
Schistosoma mansoni	hypothetical protein	0.0182	0.6928	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.133	0.1797
Brugia malayi	beta-lactamase family protein	0.0041	0.133	0.1756
Loa Loa (eye worm)	transglutaminase	0.0008	0.0037	0.005
Brugia malayi	DIX domain containing protein	0.001	0.0099	0.0084
Schistosoma mansoni	z-protein (S1r protein)	0.001	0.0099	0.009
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0043	0.1404	0.1898
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.133	0.1876
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.001	0.0099	0.0133
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.133	0.1876
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0043	0.1404	0.1984
Loa Loa (eye worm)	hypothetical protein	0.001	0.0099	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0243	0.0329
Leishmania major	DNA polymerase eta, putative	0.0069	0.2465	0.6766
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0243	0.0575
Echinococcus granulosus	regulator of G protein signaling 7	0.001	0.0099	0.009
Loa Loa (eye worm)	hypothetical protein	0.0041	0.133	0.1797
Loa Loa (eye worm)	hypothetical protein	0.001	0.0099	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0041	0.133	0.1797
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.001	0.0099	0.0084
Toxoplasma gondii	ABC1 family protein	0.0041	0.133	0.5325
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.133	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Echinococcus granulosus	segment polarity protein dishevelled	0.001	0.0099	0.009
Schistosoma mansoni	dishevelled	0.001	0.0099	0.009
Mycobacterium ulcerans	lipase LipD	0.0041	0.133	0.936
Schistosoma mansoni	dishevelled	0.001	0.0099	0.009
Leishmania major	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Onchocerca volvulus		0.0169	0.6402	0.8635
Trichomonas vaginalis	protein disulfide isomerase, putative	0.0008	0.0037	0.0003
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Echinococcus multilocularis	segment polarity protein dishevelled	0.001	0.0099	0.009
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.133	0.9457
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0043	0.1404	1
Trypanosoma cruzi	DNA damage repair protein, putative	0.0013	0.0243	0.0575
Trypanosoma brucei	unspecified product	0.0043	0.1404	0.381
Echinococcus multilocularis	segment polarity protein dishevelled	0.001	0.0099	0.009
Trichomonas vaginalis	protein disulfide isomerase, putative	0.0008	0.0037	0.0003
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.133	0.936
Mycobacterium ulcerans	beta-lactamase	0.0041	0.133	0.936
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0882	0.2354
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.1404	0.381
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.133	0.1876
Leishmania major	DNA damage repair protein, putative	0.0013	0.0243	0.0575
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.001	0.0099	0.009
Trypanosoma brucei	hypothetical protein, conserved	0.0013	0.0243	0.0575
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0243	0.0575
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0043	0.1404	1
Brugia malayi	beta-lactamase	0.0041	0.133	0.1756
Echinococcus multilocularis	dna polymerase eta	0.0099	0.3626	0.5208
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.133	0.9457
Mycobacterium ulcerans	hypothetical protein	0.0041	0.133	0.936

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibition of human recombinant BACE1 by FRET-based assay	ChEMBL.	16872140
Activity (binding)		Inhibition of bovine AChE	ChEMBL.	16872140

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: CHEMBL504668

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 1176980