TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.343 | Formula: C19H17NO3
H donors: 3 H acceptors: 3 LogP: 2.54 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: C#CCN1CCc2c3[C@H]1Cc1ccc(c(c1c3cc(c2)O)O)O
InChi: 1S/C19H17NO3/c1-2-6-20-7-5-12-8-13(21)10-14-17(12)15(20)9-11-3-4-16(22)19(23)18(11)14/h1,3-4,8,10,15,21-23H,5-7,9H2/t15-/m1/s1
InChiKey: GVUPQEKJRZBHBF-OAHLLOKOSA-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
Rattus norvegicus	Dopamine 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:K04136 adrenergic receptor, alpha 1b, putative	Dopamine receptor	475 aa	405 aa	33.3 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Dopamine receptor	475 aa	398 aa	34.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0238	0.595	0.5829
Echinococcus granulosus	cathepsin l1	0.0238	0.595	0.595
Brugia malayi	Cathepsin L-like precursor	0.0162	0.1893	0.1893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0314	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Plasmodium vivax	vivapain-2	0.0238	0.595	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0162	0.1893	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0132	0.0291	0.0488
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0238	0.595	0.595
Onchocerca volvulus		0.0238	0.595	1
Leishmania major	cathepsin L-like protease	0.0238	0.595	1
Echinococcus multilocularis	cysteine protease	0.0238	0.595	0.595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0132	0.0291	0.0291
Onchocerca volvulus		0.0238	0.595	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0238	0.595	0.595
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0238	0.595	0.595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0314	1	1
Entamoeba histolytica	cysteine protease, putative	0.0238	0.595	1
Brugia malayi	Cathepsin L-like precursor	0.0238	0.595	0.595
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0314	1	1
Giardia lamblia	Cathepsin B precursor	0.0132	0.0291	0.5
Echinococcus multilocularis	cathepsin b	0.0314	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0238	0.595	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0238	0.595	0.595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Onchocerca volvulus		0.0238	0.595	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1893	0.1651
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Brugia malayi	cathepsin L-like precursor	0.0162	0.1893	0.1893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0162	0.1893	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Leishmania major	cathepsin L-like protease	0.0238	0.595	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0238	0.595	0.595
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0162	0.1893	0.1893
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Onchocerca volvulus	Cathepsin L homolog	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0238	0.595	0.595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0314	1	1
Echinococcus granulosus	cathepsin b	0.0314	1	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.595	0.5829
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Brugia malayi	Cathepsin L-like precursor	0.0238	0.595	0.595
Brugia malayi	Cathepsin L-like precursor	0.0238	0.595	0.595
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Loa Loa (eye worm)	fibroinase	0.0238	0.595	0.5829
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1893	0.1651
Entamoeba histolytica	cysteine proteinase, putative	0.0238	0.595	1
Brugia malayi	Cathepsin L-like precursor	0.0162	0.1893	0.1893
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0238	0.595	0.5829
Entamoeba histolytica	cysteine proteinase, putative	0.0162	0.1893	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Leishmania major	cathepsin L-like protease	0.0238	0.595	1
Loa Loa (eye worm)	ctsf protein	0.0238	0.595	0.5829
Giardia lamblia	Cathepsin B precursor	0.0132	0.0291	0.5
Leishmania major	cathepsin L-like protease	0.0238	0.595	1
Echinococcus multilocularis	cysteine protease	0.0238	0.595	0.595
Echinococcus granulosus	cathepsin b	0.0314	1	1
Onchocerca volvulus		0.0238	0.595	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0238	0.595	1
Leishmania major	cysteine peptidase A (CPA)	0.0238	0.595	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0238	0.595	0.595
Brugia malayi	Papain family cysteine protease containing protein	0.0238	0.595	0.595
Schistosoma mansoni	cathepsin F (C01 family)	0.0238	0.595	0.595
Schistosoma mansoni	cathepsin F (C01 family)	0.0162	0.1893	0.1893
Plasmodium vivax	vivapain-2	0.0238	0.595	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0314	1	1
Onchocerca volvulus		0.0238	0.595	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0238	0.595	0.595
Loa Loa (eye worm)	hypothetical protein	0.0314	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0238	0.595	0.595
Brugia malayi	Cathepsin L-like precursor	0.0238	0.595	0.595
Leishmania major	cathepsin L-like protease	0.0238	0.595	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1893	0.1651
Onchocerca volvulus	Cathepsin L homolog	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0238	0.595	1
Echinococcus multilocularis	cathepsin b	0.0314	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0238	0.595	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Brugia malayi	Cathepsin L-like precursor	0.0238	0.595	0.595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Leishmania major	cathepsin L-like protease	0.0238	0.595	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0238	0.595	0.595
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0132	0.0291	0.0291
Onchocerca volvulus		0.0238	0.595	1
Leishmania major	cathepsin L-like protease	0.0238	0.595	1
Brugia malayi	Cathepsin L-like precursor	0.0238	0.595	0.595
Loa Loa (eye worm)	cysteine protease	0.0238	0.595	0.5829
Toxoplasma gondii	cathepsin CPL	0.0238	0.595	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0238	0.595	0.595
Entamoeba histolytica	cysteine proteinase, putative	0.0238	0.595	1
Onchocerca volvulus		0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0238	0.595	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0132	0.0291	0.0488
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0238	0.595	0.595
Leishmania major	cathepsin L-like protease	0.0238	0.595	1
Echinococcus granulosus	cathepsin l1	0.0162	0.1893	0.1893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0162	0.1893	0.1893
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0238	0.595	1
Giardia lamblia	Cathepsin B precursor	0.0132	0.0291	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 143 nM	Inhibition of [3H]-apomorphine binding to calf caudate membrane preparation (p4)	ChEMBL.	7310821
IC50 (binding)	= 143 nM	Inhibition of [3H]-apomorphine binding to calf caudate membrane preparation (p4)	ChEMBL.	7310821
IC50 (binding)	> 10000 nM	Inhibition of [3H]-spiroperidol binding to calf caudate membrane preparation (p4)	ChEMBL.	7310821
IC50 (binding)	> 10000 nM	Inhibition of [3H]-spiroperidol binding to calf caudate membrane preparation (p4)	ChEMBL.	7310821
Stimulation (binding)	0 %	Dopamine sensitive adenylate cyclase activity (stimulation) in homogenates of rat brain striatal tissue was assessed at 50 uM; + = <40% increase of cAMP above basal activity	ChEMBL.	7310821

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 46098