TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.501 | Formula: C25H28N2O3
H donors: 0 H acceptors: 2 LogP: 3.67 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CN1c2ccccc2C2(C1=O)CCN(CC2)C1CCc2c(C1)cccc2
InChi: 1S/C25H28N2O3/c1-30-23(28)17-27-22-9-5-4-8-21(22)25(24(27)29)12-14-26(15-13-25)20-11-10-18-6-2-3-7-19(18)16-20/h2-9,20H,10-17H2,1H3
InChiKey: IQDFFDXDACEMCZ-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	opiate receptor-like 1	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
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	opiate receptor-like 1	370 aa	349 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0015	0.0144	0.0957
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0144	0.0957
Brugia malayi	Isocitrate dehydrogenase	0.0015	0.0144	0.0144
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0143	0.0143
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0536	1	1
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0335	0.6192	1
Brugia malayi	Smad1	0.0008	0.0003	0.0003
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0536	1	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0015	0.0144	0.0957
Trypanosoma brucei	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0165	0.11
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0695	0.0695
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0695	0.0695
Plasmodium falciparum	plastid replication-repair enzyme	0.0016	0.0165	0.11
Trypanosoma cruzi	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0619	0.4121
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0335	0.6192	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0695	0.0695
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0695	0.0695
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0143	0.0143
Echinococcus multilocularis	twinkle protein, mitochondrial	0.0012	0.0084	0.0084
Brugia malayi	isocitrate dehydrogenase	0.0015	0.0144	0.0144
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0144	0.0957
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0087	0.1503	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0695	0.0695
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0124	0.2208	0.2208
Schistosoma mansoni	hypothetical protein	0.0015	0.0143	0.0143
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0124	0.2208	0.2208
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.205	0.205
Entamoeba histolytica	hypothetical protein	0.0096	0.1673	0.1673
Wolbachia endosymbiont of Brugia malayi	DNA polymerase I	0.0057	0.0932	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.077	0.077
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0144	0.0144
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0165	0.0165
Schistosoma mansoni	hypothetical protein	0.0015	0.0143	0.0143
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.048	0.048
Leishmania major	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0165	0.11
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.077	0.077
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0015	0.0144	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0008	0.00000000020049	0.00000000020049
Trypanosoma cruzi	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0165	0.11
Leishmania major	telomerase reverse transcriptase, putative	0.0087	0.1503	1
Mycobacterium tuberculosis	Probable 5'-3' exonuclease	0.004	0.0619	0.6036
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0143	0.0143
Echinococcus granulosus	beta hexosaminidase subunit beta	0.0536	1	1
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0319	0.5893	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0003	0.0003
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0015	0.0144	0.0144
Trypanosoma cruzi	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0619	0.4121
Echinococcus multilocularis	smad	0.0008	0.0003	0.0003
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0143	0.0143
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0015	0.0144	0.0957
Toxoplasma gondii	RNA-directed DNA polymerase	0.0087	0.1503	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0003	0.0003
Schistosoma mansoni	hypothetical protein	0.0015	0.0143	0.0143
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0143	0.0143
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0335	0.6192	1
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0143	0.0143
Plasmodium falciparum	telomerase reverse transcriptase	0.0087	0.1503	1
Brugia malayi	MH2 domain containing protein	0.0008	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0033	0.048	0.048
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0144	0.0957
Schistosoma mansoni	smad	0.0008	0.0003	0.0003
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0695	0.0695
Treponema pallidum	DNA polymerase I (polA)	0.0057	0.0932	0.5
Brugia malayi	DNA polymerase I family protein	0.0016	0.0165	0.0165
Loa Loa (eye worm)	twinkle helicase	0.0012	0.0084	0.0084
Loa Loa (eye worm)	Smad1	0.0008	0.0003	0.0003
Leishmania major	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0619	0.4121
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0015	0.0144	0.0144
Toxoplasma gondii	helicase, putative	0.0016	0.0165	0.0159
Echinococcus multilocularis	isocitrate dehydrogenase	0.0015	0.0144	0.0144
Echinococcus granulosus	smad	0.0008	0.0003	0.0003
Echinococcus multilocularis	beta hexosaminidase subunit beta	0.0536	1	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0003	0.0003
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0143	0.0143
Onchocerca volvulus	Hexosaminidase D homolog	0.0124	0.2208	0.3658
Entamoeba histolytica	DNA-directed DNA polymerase, putative	0.0016	0.0165	0.0165
Echinococcus multilocularis	Smad4	0.0008	0.0003	0.0003
Mycobacterium tuberculosis	Probable DNA polymerase I PolA	0.0057	0.0932	1
Trypanosoma brucei	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0165	0.11
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0003	0.0003
Schistosoma mansoni	DNA polymerase I	0.0016	0.0165	0.0165
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0695	0.0695
Echinococcus granulosus	twinkle protein mitochondrial	0.0012	0.0084	0.0084
Schistosoma mansoni	hypothetical protein	0.0012	0.0084	0.0084
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0143	0.0143
Plasmodium vivax	plastid replication-repair enzyme, putative	0.0016	0.0165	0.11
Plasmodium falciparum	5'-3' exonuclease, N-terminal resolvase-like domain, putative	0.004	0.0619	0.4121
Echinococcus granulosus	GPCR family 2	0.0015	0.0143	0.0143
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0144	0.0144
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0335	0.6192	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.205	0.205
Mycobacterium leprae	PROBABLE DNA POLYMERASE I POLA	0.0057	0.0932	0.5
Loa Loa (eye worm)	hypothetical protein	0.0124	0.2208	0.2208
Chlamydia trachomatis	DNA polymerase I	0.0057	0.0932	0.5
Echinococcus granulosus	Smad4	0.0008	0.0003	0.0003
Schistosoma mansoni	hypothetical protein	0.0033	0.048	0.048
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0003	0.0003
Giardia lamblia	DNA repair protein RAD52	0.0338	0.625	1
Schistosoma mansoni	Smad4	0.0008	0.0003	0.0003
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0003	0.0003
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0015	0.0144	0.0144
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0015	0.0144	0.0144
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.077	0.077
Schistosoma mansoni	hypothetical protein	0.0015	0.0143	0.0143
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0124	0.2208	0.339
Trypanosoma brucei	telomerase reverse transcriptase	0.0087	0.1503	1
Loa Loa (eye worm)	glycosyl hydrolase family 20	0.0536	1	1
Toxoplasma gondii	DNA polymerase I domain-containing protein	0.0016	0.0165	0.0159
Trypanosoma cruzi	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0165	0.11
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0143	0.0143
Toxoplasma gondii	5'-3' exonuclease, N-terminal resolvase family domain-containing protein	0.002	0.0228	0.0623
Entamoeba histolytica	beta-N-acetylhexosaminidase, alpha subunit	0.0536	1	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0003	0.0003
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.077	0.077
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0087	0.1503	1
Trypanosoma brucei	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0619	0.4121
Plasmodium vivax	5'-3' exonuclease, N-terminal resolvase-like domain, putative	0.004	0.0619	0.4121
Echinococcus multilocularis	beta hexosaminidase subunit alpha	0.0335	0.6192	0.6192
Mycobacterium ulcerans	DNA polymerase I	0.0057	0.0932	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0003	0.0003
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0695	0.0695
Schistosoma mansoni	beta-hexosaminidase B	0.0536	1	1
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0096	0.1673	0.1673
Schistosoma mansoni	hypothetical protein	0.0012	0.0084	0.0084
Brugia malayi	MH2 domain containing protein	0.0116	0.205	0.205
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0124	0.2208	0.2208
Echinococcus granulosus	beta hexosaminidase subunit alpha	0.0335	0.6192	0.6192
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0087	0.1503	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0003	0.0003
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0695	0.0695
Schistosoma mansoni	beta-hexosaminidase B	0.0536	1	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0003	0.0003
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0338	0.625	0.625
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0003	0.0003
Brugia malayi	MH2 domain containing protein	0.0008	0.0003	0.0003
Brugia malayi	Telomerase reverse transcriptase	0.0232	0.4243	0.4243
Entamoeba histolytica	beta-N-acetylhexosaminidase, beta subunit	0.0536	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.08 uM	Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK-293 cells	ChEMBL.	16153834
IC50 (binding)	= 1.08 uM	Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK-293 cells	ChEMBL.	16153834

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 345014