TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 526.712 | Formula: C33H42N4O2
H donors: 2 H acceptors: 3 LogP: 3.63 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(N1C[C@H](C(C1)c1ccccc1)CN1CCC(CC1)c1c[nH]c(n1)Cc1ccccc1)CC1CCC1
InChi: 1S/C33H42N4O2/c38-33(39)31(18-24-10-7-11-24)37-22-28(29(23-37)26-12-5-2-6-13-26)21-36-16-14-27(15-17-36)30-20-34-32(35-30)19-25-8-3-1-4-9-25/h1-6,8-9,12-13,20,24,27-29,31H,7,10-11,14-19,21-23H2,(H,34,35)(H,38,39)/t28-,29?,31?/m0/s1
InChiKey: IBDZCUWDCUNLFP-KPEKVCONSA-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

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
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0061	0.0163	0.0043
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0248	0.1451	0.1347
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0092	0.0377	0.026
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0253	0.1485	0.1381
Giardia lamblia	Protein tyrosine phosphatase	0.0055	0.012	0.5
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.1209	0.8055	0.8032
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0253	0.1485	0.5
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0253	0.1485	0.1381
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0248	0.1451	0.1451
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Onchocerca volvulus		0.0253	0.1485	0.1381
Brugia malayi	Protein-tyrosine phosphatase	0.0061	0.0163	0.0043
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0055	0.012	0.012
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0253	0.1485	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0253	0.1485	0.1381
Toxoplasma gondii	hypothetical protein	0.0253	0.1485	0.5
Onchocerca volvulus		0.0086	0.0334	0.0217
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.1209	0.8055	0.8032
Treponema pallidum	sodium- and chloride- dependent transporter	0.1492	1	0.5
Leishmania major	tyrosine specific protein phosphatase, putative	0.0086	0.0334	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0253	0.1485	0.1381
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0061	0.0163	0.0043
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0248	0.1451	0.1347
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0092	0.0377	0.026
Schistosoma mansoni	sodium/chloride dependent transporter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1485	0.1485
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0253	0.1485	0.1485
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0097	0.0412	0.0295
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1485	0.1485
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0248	0.1451	0.1347
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0061	0.0163	0.0043
Onchocerca volvulus		0.1492	1	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.1209	0.8055	0.8032
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0253	0.1485	0.1485
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0086	0.0334	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0097	0.0412	0.0295
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0248	0.1451	0.1347
Echinococcus granulosus	serotonin transporter	0.1492	1	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0092	0.0377	0.026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0097	0.0412	0.0295
Plasmodium vivax	amine transporter, putative	0.0253	0.1485	0.5
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0433	0.272	0.2631
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0086	0.0334	0.0217
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.1209	0.8055	0.8032
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0086	0.0334	1
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0055	0.012	0.012
Plasmodium falciparum	transporter, putative	0.0253	0.1485	0.5
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Plasmodium vivax	hypothetical protein, conserved	0.0253	0.1485	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Trypanosoma brucei	protein tyrosine phosphatase 1	0.0055	0.012	0.5
Brugia malayi	hypothetical protein	0.0253	0.1485	0.1381
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0097	0.0412	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1485	0.1485
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0092	0.0377	0.0377
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0439	0.2763	0.2675
Echinococcus granulosus	sodium and chloride dependent glycine	0.0253	0.1485	0.1381
Schistosoma mansoni	sodium/chloride dependent transporter	0.1492	1	1
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1485	0.1485
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0253	0.1485	0.1381
Echinococcus multilocularis	serotonin transporter	0.1492	1	1
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1485	0.1485
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0097	0.0412	0.0295
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0253	0.1485	0.5
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0086	0.0334	0.0217
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.1492	1	1
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0061	0.0163	0.0043
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.1209	0.8055	0.8055
Loa Loa (eye worm)	serotonin transporter b	0.1492	1	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.1492	1	1
Loa Loa (eye worm)	norepinephrine transporter	0.1492	1	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0253	0.1485	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0253	0.1485	0.1381
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0433	0.272	0.2631
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0086	0.0334	0.0217
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0055	0.012	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.1492	1	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0769	0.503	0.4969
Echinococcus multilocularis	serotonin receptor	0.0769	0.503	0.4969
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0092	0.0377	0.026
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0253	0.1485	0.1381
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0248	0.1451	0.1347
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.1492	1	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0055	0.012	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1485	0.1485
Echinococcus granulosus	biogenic amine 5HT receptor	0.0769	0.503	0.4969
Echinococcus multilocularis	serotonin receptor	0.0769	0.503	0.4969
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1485	0.1485
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0253	0.1485	0.1381
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0253	0.1485	0.1381
Onchocerca volvulus		0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0769	0.503	0.503
Loa Loa (eye worm)	hypothetical protein	0.0769	0.503	0.503
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Onchocerca volvulus		0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0253	0.1485	0.1381
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0253	0.1485	0.1381
Toxoplasma gondii	hypothetical protein	0.0253	0.1485	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0253	0.1485	0.1381
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0055	0.012	0.5
Trichomonas vaginalis	pten, drome, putative	0.0055	0.012	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.1492	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0055	0.012	0.012
Schistosoma mansoni	protein tyrosine phosphatase	0.0061	0.0163	0.0043
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0055	0.012	0.012
Echinococcus granulosus	sodium and chloride dependent glycine	0.0253	0.1485	0.1381
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0248	0.1451	0.1347
Plasmodium falciparum	amino acid transporter, putative	0.0253	0.1485	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0253	0.1485	0.1381
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0086	0.0334	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0253	0.1485	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.012	0.012
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0253	0.1485	0.1381
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0097	0.0412	0.0295

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.38 nM	Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand	ChEMBL.	15177445
IC50 (functional)	= 100 nM	Anti viral activity was determined in anti HIV-1 infectivity assay in HeLa Magi cells	ChEMBL.	15177445

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: 289916

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 200806