TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 556.912 | Formula: C34H64N6
H donors: 1 H acceptors: 0 LogP: 8.94 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CC(CCCN1[C@@H](CCCCN2C[C@H](N(C2=N)CC2CCC(CC2)C(C)(C)C)CC2CCCCC2)CNC1=N)C
InChi: 1S/C34H64N6/c1-26(2)12-11-21-39-30(23-37-32(39)35)15-9-10-20-38-25-31(22-27-13-7-6-8-14-27)40(33(38)36)24-28-16-18-29(19-17-28)34(3,4)5/h26-31,36H,6-25H2,1-5H3,(H2,35,37)/t28?,29?,30-,31+/m0/s1
InChiKey: NBDDRLZYBYKBNQ-UFADHCMUSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0316	0.043	0.611
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0085	0.007	0.0989
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0026
Schistosoma mansoni	protein kinase	0.0042	0.0002	0.0006
Trypanosoma brucei	ingi protein (ORF1)	0.0533	0.0769	0.0767
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0026
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0026
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0026
Schistosoma mansoni	phosphoglucomutase	0.0491	0.0703	0.2246
Brugia malayi	hypothetical protein	0.0042	0.0002	0.0026
Leishmania major	ribonuclease H1, putative	0.0491	0.0703	0.5
Brugia malayi	Zinc knuckle family protein	0.0042	0.0002	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0006	0.0017
Brugia malayi	reverse transcriptase	0.0042	0.0002	0.0026
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0316	0.043	0.1373
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0028
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0026
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0028
Echinococcus multilocularis	integrin alpha ps	0.0092	0.008	0.1141
Schistosoma mansoni	hypothetical protein	0.0044	0.0006	0.0018
Loa Loa (eye worm)	pax transcription factor protein 2	0.0213	0.027	0.0834
Echinococcus granulosus	integrin alpha ps	0.0044	0.0006	0.0078
Giardia lamblia	Ribonuclease H	0.0491	0.0703	1
Brugia malayi	reverse transcriptase	0.0042	0.0002	0.0026
Brugia malayi	hypothetical protein	0.0042	0.0002	0.0026
Brugia malayi	hypothetical protein	0.0042	0.0002	0.0026
Echinococcus granulosus	RNA directed DNA polymerase	0.0042	0.0002	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0011	0.0035
Echinococcus granulosus	integrin alpha ps	0.0092	0.008	0.1141
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0026
Loa Loa (eye worm)	integrin beta-2	0.028	0.0374	0.1156
Treponema pallidum	ribonuclease H (rnhA)	0.0491	0.0703	0.5
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0491	0.0703	0.5
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0026
Brugia malayi	Pax transcription factor protein 2	0.0213	0.027	0.3835
Brugia malayi	RNase H family protein	0.0491	0.0703	1
Schistosoma mansoni	integrin alpha-ps	0.0092	0.008	0.0256
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0042	0.0002	0.0028
Loa Loa (eye worm)	hypothetical protein	0.2112	0.3235	1
Echinococcus granulosus	integrin beta 2	0.028	0.0374	0.5317
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0002	0.0006
Schistosoma mansoni	integrin alpha-ps	0.0048	0.0011	0.0037
Schistosoma mansoni	peptidylglycine monooxygenase	0.0168	0.0199	0.0634
Trypanosoma brucei	ribonuclease H1	0.0491	0.0703	0.0702
Trypanosoma brucei	hypothetical protein, conserved	0.0533	0.0769	0.0767
Brugia malayi	hypothetical protein	0.0042	0.0002	0.0026
Onchocerca volvulus	Ribonuclease H1 homolog	0.0491	0.0703	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0199	0.0614
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0026	0.0082
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.0026	0.0082
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0083	0.0066	0.0934
Schistosoma mansoni	integrin beta subunit	0.0223	0.0284	0.0908
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0026
Loa Loa (eye worm)	integrin alpha pat-2	0.0092	0.008	0.0248
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0042	0.0002	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0011	0.0035
Trypanosoma brucei	unspecified product	0.0533	0.0769	0.0767
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0028
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.2045	0.3131	1
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0028
Schistosoma mansoni	dopamine-beta-monooxygenase	0.0168	0.0199	0.0634
Echinococcus multilocularis	integrin alpha ps	0.0044	0.0006	0.0078
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0026
Schistosoma mansoni	integrin alpha	0.0092	0.008	0.0256
Echinococcus multilocularis	RNA directed DNA polymerase	0.0042	0.0002	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0316	0.043	0.1329
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0042	0.0002	0.0026
Brugia malayi	reverse transcriptase	0.0042	0.0002	0.0026
Schistosoma mansoni	hypothetical protein	0.015	0.0171	0.0547
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0028
Echinococcus multilocularis	geminin	0.015	0.0171	0.2434
Brugia malayi	RNase H family protein	0.0491	0.0703	1
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.2045	0.3131	1
Brugia malayi	Zinc knuckle family protein	0.0042	0.0002	0.0026
Echinococcus granulosus	ribonuclease H1	0.0491	0.0703	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0042	0.0002	0.0026
Trichomonas vaginalis	ribonuclease H1, putative	0.0491	0.0703	1
Schistosoma mansoni	hypothetical protein	0.0042	0.0002	0.0006
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0026
Schistosoma mansoni	phosphoglucomutase	0.0491	0.0703	0.2246
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0533	0.0769	0.0767
Echinococcus granulosus	geminin	0.015	0.0171	0.2434
Mycobacterium tuberculosis	Possible maturase	0.0042	0.0002	0.5
Trypanosoma cruzi	ribonuclease H1, putative	0.0491	0.0703	1
Onchocerca volvulus		0.0042	0.0002	0.0002
Echinococcus granulosus	integrin alpha 3	0.0044	0.0006	0.0078
Echinococcus multilocularis	integrin beta 2	0.028	0.0374	0.5317
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0026
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0316	0.043	0.611
Schistosoma mansoni	phosphoglucomutase	0.0491	0.0703	0.2246
Loa Loa (eye worm)	hypothetical protein	0.2112	0.3235	1
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0042	0.0002	0.0026
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0044	0.0006	0.0078
Onchocerca volvulus		0.0213	0.027	0.3819
Brugia malayi	Integrin alpha pat-2 precursor	0.0092	0.008	0.1141
Echinococcus multilocularis	integrin alpha 3	0.0044	0.0006	0.0078
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0042	0.0002	0.0026
Schistosoma mansoni	integrin alpha-4	0.0393	0.0551	0.1759
Brugia malayi	Integrin beta pat-3 precursor	0.028	0.0374	0.5317
Brugia malayi	Kelch motif family protein	0.0057	0.0026	0.0375
Schistosoma mansoni	scy1(yeast) protein kinase-like	0.0042	0.0002	0.0006
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0028
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0316	0.043	0.611
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0168	0.0199	0.2823
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.2112	0.3235	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0026
Echinococcus granulosus	KRAB A domain containing protein	0.0042	0.0002	0.0026
Brugia malayi	RNase H family protein	0.0491	0.0703	1
Echinococcus multilocularis	ribonuclease H1	0.0491	0.0703	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0028
Trypanosoma brucei	ingi protein (ORF1)	0.0533	0.0769	0.0767
Trypanosoma cruzi	ribonuclease H1, putative	0.0491	0.0703	1
Schistosoma mansoni	hypothetical protein	0.0042	0.0002	0.0006
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0028
Schistosoma mansoni	hypothetical protein	0.015	0.0171	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0006	0.0017
Brugia malayi	Pao retrotransposon peptidase family protein	0.0042	0.0002	0.0026
Toxoplasma gondii	hypothetical protein	0.2112	0.3235	1
Echinococcus multilocularis	integrin alpha ps	0.0092	0.008	0.1141
Schistosoma mansoni	hypothetical protein	0.1841	0.2812	0.898
Brugia malayi	hypothetical protein	0.0057	0.0026	0.0375
Loa Loa (eye worm)	hypothetical protein	0.2112	0.3235	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3.5 uM	Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis	ChEMBL.	24274400
Ki (binding)	= 78.4 uM	Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis	ChEMBL.	24274400

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: CHEMBL3110036

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 1828046