TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.766 | Formula: C14H20ClNO4
H donors: 2 H acceptors: 2 LogP: 1.66 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)CCNCC(COc1ccc(cc1)Cl)O
InChi: 1S/C14H20ClNO4/c1-2-19-14(18)7-8-16-9-12(17)10-20-13-5-3-11(15)4-6-13/h3-6,12,16-17H,2,7-10H2,1H3
InChiKey: MEBACOPGEHPJIH-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

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0236	0.2232	1
Echinococcus granulosus	cathepsin b	0.0642	1	1
Plasmodium vivax	vivapain-2	0.0215	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Echinococcus multilocularis	cysteine protease	0.0215	0.1828	0.1828
Brugia malayi	Cathepsin L-like cysteine proteinase	0.015	0.0582	0.0582
Echinococcus multilocularis	cysteine protease	0.0215	0.1828	0.1828
Trypanosoma cruzi	cysteine peptidase, putative	0.0215	0.1828	0.1828
Onchocerca volvulus	Cathepsin L homolog	0.0215	0.1828	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0215	0.1828	0.1828
Onchocerca volvulus		0.0215	0.1828	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0215	0.1828	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Echinococcus multilocularis	cathepsin L cysteine protease	0.0215	0.1828	0.1828
Toxoplasma gondii	cathepsin B	0.0236	0.2232	1
Onchocerca volvulus	Cathepsin L homolog	0.0215	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0642	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0236	0.2232	0.2232
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0215	0.1828	0.8189
Echinococcus multilocularis	cathepsin L cysteine protease	0.0215	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Entamoeba histolytica	cysteine proteinase, putative	0.0215	0.1828	1
Loa Loa (eye worm)	ctsf protein	0.0215	0.1828	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0642	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Echinococcus multilocularis	cathepsin b	0.0642	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0215	0.1828	0.1828
Brugia malayi	Cathepsin L-like precursor	0.0215	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Onchocerca volvulus		0.0215	0.1828	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0215	0.1828	0.1828
Onchocerca volvulus		0.0215	0.1828	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0236	0.2232	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.015	0.0582	0.0582
Giardia lamblia	Cathepsin B precursor	0.0236	0.2232	0.5
Giardia lamblia	Cathepsin B precursor	0.0236	0.2232	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0215	0.1828	0.8189
Brugia malayi	Cathepsin L-like precursor	0.015	0.0582	0.0582
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0215	0.1828	1
Loa Loa (eye worm)	hypothetical protein	0.0642	1	1
Echinococcus multilocularis	cathepsin b	0.0642	1	1
Brugia malayi	Cathepsin L-like precursor	0.0215	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Loa Loa (eye worm)	cathepsin B	0.0236	0.2232	0.1752
Echinococcus granulosus	cathepsin l1	0.015	0.0582	0.0582
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Brugia malayi	Cathepsin L-like precursor	0.015	0.0582	0.0582
Giardia lamblia	Cathepsin B precursor	0.0236	0.2232	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Brugia malayi	cathepsin L-like precursor	0.015	0.0582	0.0582
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0215	0.1828	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0215	0.1828	0.1828
Onchocerca volvulus		0.0215	0.1828	1
Brugia malayi	Cathepsin L-like precursor	0.0215	0.1828	0.1828
Echinococcus granulosus	cathepsin b	0.0642	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0215	0.1828	1
Loa Loa (eye worm)	cysteine protease	0.0215	0.1828	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0236	0.2232	1
Entamoeba histolytica	cysteine protease, putative	0.0215	0.1828	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0215	0.1828	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1828	0.1323
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0215	0.1828	0.1323
Onchocerca volvulus		0.0215	0.1828	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0215	0.1828	0.1828
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0642	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.015	0.0582	0.2606
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0642	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0215	0.1828	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Trypanosoma cruzi	cysteine peptidase, putative	0.0215	0.1828	0.1828
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0642	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.015	0.0582	0.0582
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0215	0.1828	0.1828
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0236	0.2232	0.2232
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Echinococcus granulosus	cathepsin l1	0.0215	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Brugia malayi	Papain family cysteine protease containing protein	0.0215	0.1828	0.1828
Trypanosoma cruzi	cruzipain precursor, putative	0.0215	0.1828	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0215	0.1828	0.1828
Onchocerca volvulus		0.0215	0.1828	1
Onchocerca volvulus	Cathepsin F homolog	0.0215	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Plasmodium vivax	vivapain-2	0.0215	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0215	0.1828	0.1828
Loa Loa (eye worm)	fibroinase	0.0215	0.1828	0.1323
Entamoeba histolytica	cysteine proteinase, putative	0.015	0.0582	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0215	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Entamoeba histolytica	cysteine proteinase, putative	0.0215	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.1828	0.8189
Onchocerca volvulus		0.0215	0.1828	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0215	0.1828	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0215	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.015	0.0582	0.2606

Activities

Activity type	Activity value	Assay description	Source	Reference
Cardio selectivity (binding)	= 7	Cardioselectivity expressed as antilog of pA2 (atria)-pA2 (trachea).	ChEMBL.	6130153
Kd (binding)	= 5.6	In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.	ChEMBL.	6130153
Kd (binding)	= 6.4	In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.	ChEMBL.	6130153
pA2 (binding)		The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor	ChEMBL.	6130153
pA2 (binding)	0	The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor	ChEMBL.	6130153
pA2 (binding)	= 5.6	In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.	ChEMBL.	6130153
pA2 (binding)	= 6.4	In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.	ChEMBL.	6130153

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: CHEMBL31411

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 41068