TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.541 | Formula: C27H31NO2
H donors: 1 H acceptors: 0 LogP: 5.92 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2C[C@H](NCCC(c3ccccc3)c3ccccc3)CCc2cc1OC
InChi: 1S/C27H31NO2/c1-29-26-18-22-13-14-24(17-23(22)19-27(26)30-2)28-16-15-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,18-19,24-25,28H,13-17H2,1-2H3/t24-/m1/s1
InChiKey: BMPOBXZSYARUBU-XMMPIXPASA-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

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
Schistosoma mansoni	transcription factor LCR-F1	0.0078	0.0109	0.0109
Entamoeba histolytica	hypothetical protein	0.0078	0.0109	0.3299
Echinococcus multilocularis	isocitrate dehydrogenase	0.0034	0.003	0.003
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.003	0.003
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0193	0.0313	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0034	0.003	0.003
Leishmania major	DNA polymerase eta, putative	0.0036	0.0033	0.0046
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0008	0.0008
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0193	0.0313	0.5623
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0034	0.003	0.003
Schistosoma mansoni	hypothetical protein	0.0074	0.0101	0.0101
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0034	0.003	0.0041
Toxoplasma gondii	isocitrate dehydrogenase	0.0034	0.003	0.0028
Echinococcus granulosus	dna polymerase eta	0.0051	0.006	0.006
Brugia malayi	Isocitrate dehydrogenase	0.0034	0.003	0.003
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0163	0.0163
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0325	0.0551	0.1003
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0008	0.0008
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.5598	1	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.003	0.0041
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.003	0.003
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0193	0.0313	1
Schistosoma mansoni	dihydrofolate reductase	0.5598	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.3043	0.5421	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0075	0.0123
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0193	0.0313	0.5623
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.003	0.003
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0193	0.0313	0.5623
Leishmania major	hypothetical protein, conserved	0.0059	0.0075	0.0123
Echinococcus multilocularis	dna polymerase eta	0.0051	0.006	0.006
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.003	0.003
Toxoplasma gondii	isocitrate dehydrogenase	0.0034	0.003	0.0028
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.5598	1	1
Schistosoma mansoni	DNA polymerase eta	0.0051	0.006	0.006
Trypanosoma cruzi	DNA polymerase eta, putative	0.0051	0.006	0.0097
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0078	0.0109	0.0109
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0193	0.0313	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.3043	0.5421	1
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Brugia malayi	hypothetical protein	0.0026	0.0015	0.0015
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0034	0.003	0.003
Mycobacterium ulcerans	thymidylate synthase	0.0683	0.1193	0.1186
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0193	0.0313	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0015	0.0015
Brugia malayi	hypothetical protein	0.0078	0.0109	0.0109
Echinococcus granulosus	zinc finger transcription factor gli2	0.0355	0.0605	0.0605
Loa Loa (eye worm)	zinc finger protein	0.0355	0.0605	0.0605
Trypanosoma cruzi	DNA polymerase eta, putative	0.0036	0.0033	0.0046
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.003	0.003
Brugia malayi	thymidylate synthase	0.0683	0.1193	0.1193
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.3043	0.5421	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.003	0.003
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0059	0.0075	0.1227
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0133	0.0207	0.0199
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0034	0.003	0.0028
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.0163	0.0163
Entamoeba histolytica	hypothetical protein	0.0078	0.0109	0.3299
Chlamydia trachomatis	dihydrofolate reductase	0.5598	1	0.5
Brugia malayi	Dihydrofolate reductase	0.5598	1	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0683	0.1193	0.1186
Entamoeba histolytica	hypothetical protein	0.0078	0.0109	0.3299
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0193	0.0313	1
Loa Loa (eye worm)	thymidylate synthase	0.0683	0.1193	0.1193
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.5598	1	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.0008	0.0008
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0015	0.0012
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0015	0.0012
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.0163	0.0163
Onchocerca volvulus		0.0683	0.1193	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0193	0.0313	0.5623
Trichomonas vaginalis	conserved hypothetical protein	0.0325	0.0551	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0034	0.003	0.003
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0015	0.0012
Brugia malayi	ImpB/MucB/SamB family protein	0.0051	0.006	0.006
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.0101	0.0101
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0059	0.0075	0.1227
Leishmania major	hypothetical protein, conserved	0.0026	0.0015	0.0012
Brugia malayi	isocitrate dehydrogenase	0.0034	0.003	0.003
Loa Loa (eye worm)	transcription factor SMAD2	0.026	0.0434	0.0434
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.003	0.0041
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0355	0.0605	0.0605
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.003	0.003
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.003	0.003
Trypanosoma brucei	DNA polymerase eta, putative	0.0051	0.006	0.0097
Echinococcus granulosus	dihydrofolate reductase	0.5598	1	1
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0059	0.0075	0.0123
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0075	0.0123
Schistosoma mansoni	hypothetical protein	0.0078	0.0109	0.0109
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.003	0.0041
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0034	0.003	0.0028
Echinococcus granulosus	thymidylate synthase	0.0683	0.1193	0.1193
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0193	0.0313	0.5623
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.0008	0.0008
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0008	0.0008
Brugia malayi	hypothetical protein	0.0325	0.0551	0.0551
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0034	0.003	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0101	0.0101
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.003	0.003
Entamoeba histolytica	hypothetical protein	0.0078	0.0109	0.3299
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0008	0.0008
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0036	0.0033	0.0034
Echinococcus granulosus	GPCR family 2	0.0034	0.003	0.003
Loa Loa (eye worm)	MH2 domain-containing protein	0.026	0.0434	0.0434
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.3043	0.5421	1
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0008	0.0008
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0193	0.0313	0.5623
Echinococcus multilocularis	dihydrofolate reductase	0.5598	1	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0193	0.0313	0.0306
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0683	0.1193	0.1193
Brugia malayi	MH2 domain containing protein	0.026	0.0434	0.0434
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.003	0.003
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0034	0.003	0.0041
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0078	0.0109	0.0109
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.0163	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0051	0.006	0.006
Loa Loa (eye worm)	dihydrofolate reductase	0.5598	1	1
Echinococcus multilocularis	GPCR, family 2	0.0034	0.003	0.003
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.3043	0.5421	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.3043	0.5421	1
Mycobacterium tuberculosis	Hypothetical protein	0.0325	0.0551	0.0543
Leishmania major	DNA polymerase eta, putative	0.0051	0.006	0.0097
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0034	0.003	0.003
Brugia malayi	Zinc finger, C2H2 type family protein	0.0355	0.0605	0.0605
Echinococcus multilocularis	thymidylate synthase	0.0683	0.1193	0.1193

Activities

Activity type	Activity value	Assay description	Source	Reference
Decrease (functional)	= 11 %	Antihypertensive activity as percent maximum (0-6 hr) decrease in blood pressure at 135 micromol/kg po (~40-50 mg/kg) in 5 spontaneously hypertensive rats (SHR)	ChEMBL.	2435902
Decrease (functional)	= 12 %	Antihypertensive activity as percent average (over 24 hr) decrease in blood pressure at 135 micromol/kg po (~40-50 mg/kg) in 5 spontaneously hypertensive rats (SHR)	ChEMBL.	2435902
ED50 (functional)	= 1.19 mg kg-1	Tested for beta2 adrenoceptor blocking activity in anesthetized pigs (n=2) challenged with intravenous injections of isoproterenol.	ChEMBL.	2435902
ED50 (functional)	> 3 mg kg-1	Tested for beta1 adrenoceptor blocking activity in anesthetized pigs (n=2) challenged with intravenous injections of isoproterenol.	ChEMBL.	2435902
IC50 (functional)	= 0.2 uM	Calcium channel blocking activity in vitro in rabbit thoracic aorta preparation (n=4) by using linear regression analysis	ChEMBL.	2435902

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 272505