TDR Targets

Basic information

Technical information

TDR Targets ID: 413791
Name: 5-[[5-[(8-hydroxyquinolin-5-yl)methyl]-1,5,8, 12-tetrazacyclotetradec-1-yl]methyl]quinolin- 8-ol
MW: 514.662 | Formula: C30H38N6O2
H donors: 4 H acceptors: 4 LogP: 2.74 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: Oc1ccc(c2c1nccc2)CN1CCCN(CCNCCCNCC1)Cc1ccc(c2c1cccn2)O
InChi: 1S/C30H38N6O2/c37-27-9-7-23(25-5-1-13-33-29(25)27)21-35-17-4-18-36(20-16-32-12-3-11-31-15-19-35)22-24-8-10-28(38)30-26(24)6-2-14-34-30/h1-2,5-10,13-14,31-32,37-38H,3-4,11-12,15-22H2
InChiKey: YOPMGSIGGFDHPL-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

5-[[5-[(8-hydroxy-5-quinolyl)methyl]-1,5,8,12-tetrazacyclotetradec-1-yl]methyl]quinolin-8-ol
5-[[5-[(8-hydroxy-5-quinolyl)methyl]-1,5,8,12-tetrazacyclotetradec-1-yl]methyl]-8-quinolinol
5-[[11-[(8-hydroxyquinolin-5-yl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]quinolin-8-ol
5-[[11-[(8-hydroxy-5-quinolyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]quinolin-8-ol
5-[[11-[(8-hydroxy-5-quinolyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]-8-quinolinol
8-Quinolinol, 5,5'-[1,4,8,11-tetraazacyclotetradecane-1,11-diylbis(methylene)]bis-
AIDS-413628
AIDS413628

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	cysteine proteinase falcipain 2b	0.0558	0.3782	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Onchocerca volvulus	Cathepsin F homolog	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Onchocerca volvulus	Cathepsin L homolog	0.0558	0.3782	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Echinococcus multilocularis	cysteine protease	0.0558	0.3782	0.3838
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0972	0.7879	1
Giardia lamblia	Cathepsin B precursor	0.0387	0.2085	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0558	0.3782	0.3838
Loa Loa (eye worm)	hypothetical protein	0.0382	0.2042	0.2042
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0558	0.3782	0.3838
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0387	0.2085	0.3349
Giardia lamblia	Cathepsin B precursor	0.0387	0.2085	0.5
Plasmodium vivax	vivapain-3	0.03	0.1231	0.3254
Brugia malayi	Cathepsin L-like precursor	0.0558	0.3782	0.3782
Onchocerca volvulus		0.0558	0.3782	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0972	0.7879	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0558	0.3782	0.4801
Brugia malayi	Papain family cysteine protease containing protein	0.03	0.1231	0.1231
Echinococcus multilocularis	cathepsin L cysteine protease	0.0558	0.3782	0.3838
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Toxoplasma gondii	cathepsin CPL	0.0558	0.3782	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0558	0.3782	0.3782
Brugia malayi	Cathepsin L-like precursor	0.0558	0.3782	0.3782
Echinococcus granulosus	cathepsin l1	0.0558	0.3782	0.3838
Leishmania major	cathepsin L-like protease	0.0558	0.3782	1
Onchocerca volvulus		0.0558	0.3782	1
Loa Loa (eye worm)	ctsf protein	0.0558	0.3782	0.3782
Schistosoma mansoni	cathepsin F (C01 family)	0.0382	0.2042	0.2592
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Onchocerca volvulus		0.0558	0.3782	1
Brugia malayi	cathepsin L-like precursor	0.0382	0.2042	0.2042
Trypanosoma cruzi	cysteine peptidase, putative	0.03	0.1231	0.1562
Loa Loa (eye worm)	cysteine protease	0.0558	0.3782	0.3782
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0382	0.2042	0.2042
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0558	0.3782	1
Brugia malayi	Cathepsin L-like precursor	0.0558	0.3782	0.3782
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Echinococcus multilocularis	cathepsin b	0.0972	0.7879	1
Plasmodium vivax	vivapain-2	0.0558	0.3782	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0382	0.2042	0.2592
Onchocerca volvulus		0.0558	0.3782	1
Onchocerca volvulus		0.0558	0.3782	1
Brugia malayi	Cathepsin L-like precursor	0.0382	0.2042	0.2042
Entamoeba histolytica	cysteine proteinase, putative	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0382	0.2042	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0972	0.7879	0.7879
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.03	0.1231	0.1562
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0972	0.7879	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0558	0.3782	0.4801
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Leishmania major	cathepsin L-like protease	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0558	0.3782	0.3838
Loa Loa (eye worm)	hypothetical protein	0.0382	0.2042	0.2042
Plasmodium vivax	unspecified product	0.03	0.1231	0.3254
Trypanosoma cruzi	cysteine peptidase, putative	0.0558	0.3782	0.4801
Echinococcus granulosus	cathepsin l1	0.0382	0.2042	0.1221
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Leishmania major	cysteine peptidase A (CPA)	0.0558	0.3782	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Leishmania major	cathepsin L-like protease	0.0558	0.3782	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0558	0.3782	0.3782
Onchocerca volvulus		0.0558	0.3782	1
Brugia malayi	Cathepsin L-like precursor	0.0558	0.3782	0.3782
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.03	0.1231	0.1562
Onchocerca volvulus	Cathepsin L homolog	0.0558	0.3782	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0558	0.3782	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0558	0.3782	0.4801
Loa Loa (eye worm)	fibroinase	0.0558	0.3782	0.3782
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0972	0.7879	1
Echinococcus granulosus	cathepsin b	0.0972	0.7879	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0972	0.7879	1
Loa Loa (eye worm)	hypothetical protein	0.0972	0.7879	0.7879
Leishmania major	cathepsin L-like protease	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0558	0.3782	0.4801
Trypanosoma cruzi	cysteine proteinase, putative	0.03	0.1231	0.1562
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0387	0.2085	0.2646
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Entamoeba histolytica	cysteine protease, putative	0.0558	0.3782	1
Brugia malayi	Cathepsin L-like precursor	0.0382	0.2042	0.2042
Entamoeba histolytica	cysteine proteinase, putative	0.0382	0.2042	0.3182
Plasmodium vivax	vivapain-2	0.0558	0.3782	1
Echinococcus multilocularis	cysteine protease	0.0558	0.3782	0.3838
Echinococcus multilocularis	cathepsin b	0.0972	0.7879	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0558	0.3782	0.3838
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0387	0.2085	0.3349
Echinococcus multilocularis	cathepsin L cysteine protease	0.0558	0.3782	0.3838
Echinococcus granulosus	cathepsin b	0.0972	0.7879	1
Leishmania major	cathepsin L-like protease	0.0558	0.3782	1
Loa Loa (eye worm)	hypothetical protein	0.0558	0.3782	0.3782
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.03	0.1231	0.1562
Loa Loa (eye worm)	hypothetical protein	0.0382	0.2042	0.2042
Brugia malayi	Papain family cysteine protease containing protein	0.0558	0.3782	0.3782
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0558	0.3782	0.4801
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0558	0.3782	0.4801
Brugia malayi	Papain family cysteine protease containing protein	0.03	0.1231	0.1231
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Leishmania major	cathepsin L-like protease	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0558	0.3782	1
Brugia malayi	Cathepsin L-like precursor	0.0558	0.3782	0.3782
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Loa Loa (eye worm)	STAT protein	0.1187	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0382	0.2042	0.3182
Giardia lamblia	Cathepsin B precursor	0.0387	0.2085	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0558	0.3782	1
Trypanosoma cruzi	cysteine protease, putative	0.03	0.1231	0.1562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Entamoeba histolytica	cysteine proteinase, putative	0.0558	0.3782	1
Leishmania major	cathepsin L-like protease	0.0558	0.3782	1
Onchocerca volvulus		0.0558	0.3782	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0558	0.3782	1
Plasmodium vivax	vivapain-1	0.03	0.1231	0.3254
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Trypanosoma cruzi	cysteine proteinase, putative	0.03	0.1231	0.1562
Brugia malayi	Cathepsin L-like precursor	0.0558	0.3782	0.3782
Leishmania major	cathepsin L-like protease	0.0558	0.3782	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Loa Loa (eye worm)	cathepsin B	0.0387	0.2085	0.2085
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.03	0.1231	0.1562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0558	0.3782	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0558	0.3782	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0387	0.2085	0.2646

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Antiviral activity against HIV1 BaL in PBMC	ChEMBL.	17000109
CC50 (ADMET)	= 8 uM	Cytotoxicity against PBMC	ChEMBL.	17000109
CC50 (ADMET)	= 8 uM	Cytotoxicity against PBMC	ChEMBL.	17000109
EC50 (functional)	= 4.1 uM	Antiviral activity against HIV1 LAV in PBMC	ChEMBL.	17000109

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: CHEMBL220814
PubChem: 16075556

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 413791