TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 482.612 | Formula: C28H38N2O5
H donors: 2 H acceptors: 1 LogP: 4.63 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CCNCC(CO/N=C\2/c3ccccc3C3C2(OC)CCCCC3)O)cc(c1)OC
InChi: 1S/C28H38N2O5/c1-32-22-15-20(16-23(17-22)33-2)12-14-29-18-21(31)19-35-30-27-25-10-7-6-9-24(25)26-11-5-4-8-13-28(26,27)34-3/h6-7,9-10,15-17,21,26,29,31H,4-5,8,11-14,18-19H2,1-3H3/b30-27-
InChiKey: YZZKNWDYPFABEZ-IKPAITLHSA-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

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Beta-1 adrenergic receptor	Starlite/ChEMBL	References
Cavia porcellus	Beta-2 adrenergic receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Beta-2 adrenergic receptor	418 aa	341 aa	25.2 %
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	352 aa	28.1 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Beta-2 adrenergic receptor	418 aa	346 aa	33.5 %
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	338 aa	19.5 %
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	348 aa	19.8 %
Echinococcus multilocularis	orexin receptor type 2	Beta-2 adrenergic receptor	418 aa	370 aa	24.3 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Beta-2 adrenergic receptor	418 aa	385 aa	33.5 %
Echinococcus granulosus	orexin receptor type 2	Beta-2 adrenergic receptor	418 aa	370 aa	24.1 %
Onchocerca volvulus	Phospholipase d-related homolog	Beta-2 adrenergic receptor	418 aa	385 aa	22.9 %
Loa Loa (eye worm)	hypothetical protein	Beta-2 adrenergic receptor	418 aa	360 aa	23.3 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Beta-2 adrenergic receptor	418 aa	366 aa	33.1 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Beta-2 adrenergic receptor	418 aa	366 aa	31.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0097	0.3574	0.3574
Loa Loa (eye worm)	hypothetical protein	0.0117	0.562	0.5415
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.011	0.4922	0.8759
Leishmania major	eukaryotic initiation factor 4a, putative	0.0097	0.3574	0.6046
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.3574	0.636
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0067	0.0446	0.0794
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.011	0.4922	0.8759
Plasmodium vivax	RNA helicase-1, putative	0.0097	0.3574	0.636
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Echinococcus granulosus	cathepsin l1	0.008	0.1788	0.1788
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.011	0.4922	1
Echinococcus multilocularis	cathepsin b	0.016	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Onchocerca volvulus		0.0117	0.562	1
Echinococcus granulosus	cathepsin b	0.016	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0117	0.562	0.562
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.011	0.4922	0.5
Brugia malayi	Cathepsin L-like precursor	0.0117	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0117	0.562	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0117	0.562	0.562
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0067	0.0446	0.0446
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0117	0.562	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0097	0.3574	0.3574
Echinococcus multilocularis	cathepsin b	0.016	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0097	0.3574	0.3574
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Leishmania major	cathepsin L-like protease	0.0117	0.562	1
Onchocerca volvulus		0.0117	0.562	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.562	0.562
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.011	0.4922	0.5
Onchocerca volvulus		0.0117	0.562	1
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	0.011	0.4922	0.4922
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Echinococcus granulosus	cathepsin l1	0.0117	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Echinococcus multilocularis	cysteine protease	0.0117	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0117	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.011	0.4922	0.8759
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0097	0.3574	0.636
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.011	0.4922	0.4922
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.3574	0.636
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0097	0.3574	0.4661
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.011	0.4922	0.4922
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.011	0.4922	0.8652
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0067	0.0446	0.0446
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Echinococcus granulosus	cathepsin b	0.016	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0117	0.562	0.5415
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.011	0.4922	0.4922
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.562	0.562
Loa Loa (eye worm)	hypothetical protein	0.008	0.1788	0.1405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Onchocerca volvulus		0.0117	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0117	0.562	0.562
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0097	0.3574	0.6046
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0097	0.3574	0.3574
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.016	1	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0097	0.3574	0.3574
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0067	0.0446	0.0794
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.011	0.4922	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.011	0.4922	0.8652
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0117	0.562	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0097	0.3574	0.636
Onchocerca volvulus		0.0117	0.562	1
Leishmania major	cathepsin L-like protease	0.0117	0.562	1
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0097	0.3574	0.3574
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0117	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Loa Loa (eye worm)	ctsf protein	0.0117	0.562	0.5415
Echinococcus multilocularis	cathepsin L cysteine protease	0.0117	0.562	0.562
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0097	0.3574	0.3574
Plasmodium vivax	vivapain-2	0.0117	0.562	1
Leishmania major	cysteine peptidase A (CPA)	0.0117	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.008	0.1788	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0117	0.562	0.562
Entamoeba histolytica	cysteine protease, putative	0.0117	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.016	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0097	0.3574	1
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.011	0.4922	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.011	0.4922	0.4685
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.008	0.1788	0.3182
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.016	1	1
Leishmania major	cathepsin L-like protease	0.0117	0.562	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0097	0.3574	0.636
Leishmania major	cathepsin L-like protease	0.0117	0.562	1
Onchocerca volvulus	Cathepsin L homolog	0.0117	0.562	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.1788	0.1405
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.1788	0.1405
Brugia malayi	eukaryotic initiation factor 4A	0.0097	0.3574	0.3574
Plasmodium vivax	vivapain-2	0.0117	0.562	1
Entamoeba histolytica	cysteine proteinase, putative	0.0117	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0117	0.562	0.562
Onchocerca volvulus	Cathepsin F homolog	0.0117	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.011	0.4922	0.4922
Trypanosoma cruzi	cruzipain precursor, putative	0.0117	0.562	0.562
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0117	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0117	0.562	0.562
Loa Loa (eye worm)	fibroinase	0.0117	0.562	0.5415
Loa Loa (eye worm)	cysteine protease	0.0117	0.562	0.5415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0117	0.562	1
Brugia malayi	Papain family cysteine protease containing protein	0.0117	0.562	0.562
Echinococcus multilocularis	cysteine protease	0.0117	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0117	0.562	1
Brugia malayi	cathepsin L-like precursor	0.008	0.1788	0.1788
Leishmania major	eukaryotic initiation factor 4a, putative	0.0097	0.3574	0.6046
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0117	0.562	0.562
Toxoplasma gondii	cathepsin CPL	0.0117	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0117	0.562	0.562
Loa Loa (eye worm)	hypothetical protein	0.0097	0.3574	0.3274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0117	0.562	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.016	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.008	0.1788	0.1788
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.011	0.4922	0.8759
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.008	0.1788	0.1788
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0117	0.562	0.562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Onchocerca volvulus	Cathepsin L homolog	0.0117	0.562	1
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.011	0.4922	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0117	0.562	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.016	1	1
Loa Loa (eye worm)	hypothetical protein	0.016	1	1
Brugia malayi	Cathepsin L-like precursor	0.008	0.1788	0.1788
Onchocerca volvulus		0.0117	0.562	1
Entamoeba histolytica	cysteine proteinase, putative	0.0117	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.008	0.1788	0.1788
Entamoeba histolytica	cysteine proteinase, putative	0.008	0.1788	0.3182
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0117	0.562	0.5415
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.562	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0117	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0117	0.562	1
Onchocerca volvulus		0.0117	0.562	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.562	0.562
Brugia malayi	Cathepsin L-like cysteine proteinase	0.008	0.1788	0.1788
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0097	0.3574	0.3574
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.562	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.3574	0.636

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 0.00001 M	Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)	ChEMBL.	2563296
IC50 (binding)	> 0.00001 M	Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)	ChEMBL.	2563296
IC50 (binding)	= 0.000013 M	Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)	ChEMBL.	2563296
IC50 (binding)	= 0.000013 M	Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)	ChEMBL.	2563296
Ratio (binding)		Selectivity, ratio of IC50 on guinea pig atria and guinea pig trachea; ND is no data	ChEMBL.	2563296
Ratio (binding)		Ratio of activity to that of propranolol activity [IC50(propanol)/IC50(compound)]; ND is no data	ChEMBL.	2563296
Ratio (binding)	0	Ratio of activity to that of propranolol activity [IC50(propanol)/IC50(compound)]; ND is no data	ChEMBL.	2563296
Ratio (binding)	0	Selectivity, ratio of IC50 on guinea pig atria and guinea pig trachea; ND is no data	ChEMBL.	2563296
Ratio (binding)	= 0.0008	Ratio of activity to that of propranolol activity [IC50(propanol)/IC50(compound)]	ChEMBL.	2563296

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: CHEMBL111706

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 181108