TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.528 | Formula: C26H30N2O3
H donors: 2 H acceptors: 4 LogP: 3.29 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CC1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)NCc1cccnc1
InChi: 1S/C26H30N2O3/c1-26-9-8-21-20-7-5-19(29)11-17(20)4-6-22(21)23(26)12-18(25(26)31)13-24(30)28-15-16-3-2-10-27-14-16/h2-3,5,7,10-11,14,18,21-23,29H,4,6,8-9,12-13,15H2,1H3,(H,28,30)/t18?,21-,22-,23+,26+/m1/s1
InChiKey: BTPQVHAQGIEPTN-RFUAPGDKSA-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
Homo sapiens	hydroxysteroid (17-beta) dehydrogenase 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
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	hydroxysteroid (17-beta) dehydrogenase 1	328 aa	265 aa	27.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.4715	1	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0792	0.1622	0.5
Trypanosoma cruzi	GUP1, putative	0.0792	0.1622	0.5
Echinococcus granulosus	regulator of G protein signaling 3	0.0051	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0039	0.0039
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.4715	1	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0792	0.1622	0.1622
Brugia malayi	MBOAT family protein	0.0792	0.1622	0.1622
Schistosoma mansoni	regulator of G protein signaling	0.0051	0.0039	0.0039
Schistosoma mansoni	regulator of G protein signaling	0.0051	0.0039	0.0039
Trypanosoma cruzi	glycerol uptake protein, putative	0.0792	0.1622	0.5
Onchocerca volvulus		0.0079	0.0099	0.0608
Leishmania major	glycerol uptake protein, putative	0.0792	0.1622	0.5
Echinococcus granulosus	regulator of G protein signaling 3	0.0051	0.0039	0.0039
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0792	0.1622	0.1622
Schistosoma mansoni	regulator of G protein signaling	0.0051	0.0039	0.0039
Brugia malayi	PXA domain containing protein	0.0051	0.0039	0.0039
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.4715	1	1
Loa Loa (eye worm)	MBOAT family protein	0.0792	0.1622	0.1622
Schistosoma mansoni	hypothetical protein	0.0792	0.1622	0.1622
Echinococcus multilocularis	regulator of G protein signaling 3	0.0051	0.0039	0.0039
Leishmania major	glycerol uptake protein, putative	0.0792	0.1622	0.5
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0317	0.0607	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0028	0.0028
Trichomonas vaginalis	conserved hypothetical protein	0.0792	0.1622	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0039	0.0039
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0792	0.1622	0.1622
Schistosoma mansoni	serine/threonine protein kinase	0.0243	0.0449	0.0449
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.0266	0.0497	0.0497
Trypanosoma cruzi	glycerol uptake protein, putative	0.0792	0.1622	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0039	0.0039
Entamoeba histolytica	vacuolar protein sorting 26	0.0792	0.1622	1
Trypanosoma cruzi	GUP1, putative	0.0792	0.1622	0.5
Loa Loa (eye worm)	RGS-3 protein	0.0051	0.0039	0.0039
Brugia malayi	regulator of G-protein signaling egl-10	0.0051	0.0039	0.0039
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.4715	1	1
Echinococcus granulosus	axis inhibition protein axin	0.0051	0.0039	0.0039
Echinococcus granulosus	regulator of G protein signaling 7	0.0051	0.0039	0.0039
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0792	0.1622	0.1622
Loa Loa (eye worm)	hhat protein	0.0792	0.1622	0.1622
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0051	0.0039	0.0039
Schistosoma mansoni	regulator of G protein signaling	0.0051	0.0039	0.0039
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0051	0.0039	0.0039
Trypanosoma brucei	glycerol uptake protein, putative	0.0792	0.1622	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0792	0.1622	0.1622
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0051	0.0039	0.0039
Echinococcus granulosus	regulator of G protein signaling 7	0.0051	0.0039	0.0039
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0792	0.1622	0.1622
Loa Loa (eye worm)	plexin A	0.0094	0.013	0.013
Brugia malayi	PXA domain containing protein	0.0051	0.0039	0.0039
Echinococcus multilocularis	sterol O acyltransferase 1	0.0792	0.1622	0.1622
Echinococcus granulosus	plexin a4	0.0094	0.013	0.013
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0792	0.1622	0.1622
Echinococcus granulosus	axis inhibition protein axin	0.0051	0.0039	0.0039
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0243	0.0449	0.0449
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0051	0.0039	0.0039
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0266	0.0497	0.0497
Trichomonas vaginalis	conserved hypothetical protein	0.0792	0.1622	1
Echinococcus multilocularis	regulator of G protein signaling	0.0051	0.0039	0.0039
Entamoeba histolytica	hypothetical protein	0.0792	0.1622	1
Schistosoma mansoni	axis inhibition protein axin	0.0051	0.0039	0.0039
Echinococcus multilocularis	axis inhibition protein axin	0.0051	0.0039	0.0039
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0792	0.1622	1
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0266	0.0497	0.0497
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.0266	0.0497	0.0497
Schistosoma mansoni	zinc finger protein	0.0792	0.1622	0.1622
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0317	0.0607	0.0607
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0792	0.1622	0.1622
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.4715	1	0.5
Brugia malayi	Hhat protein	0.0792	0.1622	0.1622
Onchocerca volvulus		0.0792	0.1622	1
Brugia malayi	plexin A	0.0094	0.013	0.013
Brugia malayi	A-kinase anchor protein 10, precursor	0.0051	0.0039	0.0039
Brugia malayi	MBOAT family protein	0.0792	0.1622	0.1622
Schistosoma mansoni	axis inhibition protein axin	0.0051	0.0039	0.0039
Leishmania major	glycerol uptake protein, putative	0.0792	0.1622	0.5
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.4715	1	0.5
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0051	0.0039	0.0039
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0051	0.0039	0.0039
Loa Loa (eye worm)	PXA domain-containing protein	0.0051	0.0039	0.0039
Entamoeba histolytica	hypothetical protein, conserved	0.0792	0.1622	1
Brugia malayi	hypothetical protein	0.0051	0.0039	0.0039
Mycobacterium tuberculosis	Probable oxidoreductase	0.0275	0.0517	0.5
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0792	0.1622	0.1622
Brugia malayi	MBOAT family protein	0.0792	0.1622	0.1622
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0792	0.1622	0.1622
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0792	0.1622	0.1622
Echinococcus multilocularis	expressed protein	0.0051	0.0039	0.0039
Brugia malayi	Plexin repeat family protein	0.0079	0.0099	0.0099
Echinococcus multilocularis	regulator of G protein signaling 3	0.0051	0.0039	0.0039
Leishmania major	glycerol uptake protein, putative	0.0792	0.1622	0.5
Leishmania major	glycerol uptake protein, putative	0.0792	0.1622	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0792	0.1622	0.1622
Treponema pallidum	alginate O-acetylation protein (algI)	0.0792	0.1622	0.5
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0792	0.1622	0.1622
Loa Loa (eye worm)	hhat protein	0.0792	0.1622	0.1622
Loa Loa (eye worm)	hypothetical protein	0.0792	0.1622	0.1622
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0792	0.1622	0.1622
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0792	0.1622	0.1622
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0243	0.0449	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0792	0.1622	0.1622
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0051	0.0039	0.0039
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0792	0.1622	1
Brugia malayi	hypothetical protein	0.0051	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0039	0.0039
Trichomonas vaginalis	conserved hypothetical protein	0.0792	0.1622	1
Schistosoma mansoni	serine/threonine protein kinase	0.0243	0.0449	0.0449
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0792	0.1622	0.1622
Loa Loa (eye worm)	hypothetical protein	0.0792	0.1622	0.1622
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0792	0.1622	1
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.0192	0.0339	0.0339
Leishmania major	hypothetical protein, conserved	0.0792	0.1622	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0051	0.0039	0.0039
Echinococcus granulosus	G protein coupled receptor kinase 1	0.0192	0.0339	0.0339
Schistosoma mansoni	sterol O-acyltransferase 1	0.0792	0.1622	0.1622
Loa Loa (eye worm)	hypothetical protein	0.3922	0.8307	0.8307
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0792	0.1622	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0792	0.1622	0.1622
Schistosoma mansoni	z-protein (S1r protein)	0.0051	0.0039	0.0039
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0051	0.0039	0.0039
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.0266	0.0497	0.0497
Trypanosoma cruzi	glycerol uptake protein, putative	0.0792	0.1622	0.5
Mycobacterium ulcerans	short chain dehydrogenase	0.0275	0.0517	0.5
Brugia malayi	MBOAT family protein	0.0792	0.1622	0.1622
Echinococcus granulosus	sterol O acyltransferase 1	0.0792	0.1622	0.1622
Trichomonas vaginalis	porcupine, putative	0.0792	0.1622	1
Schistosoma mansoni	plexin	0.0079	0.0099	0.0099
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.4715	1	1
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0792	0.1622	0.1622
Echinococcus granulosus	Regulator of G protein signaling 20	0.0051	0.0039	0.0039
Echinococcus granulosus	expressed protein	0.0051	0.0039	0.0039
Echinococcus multilocularis	regulator of G protein signaling 7	0.0051	0.0039	0.0039
Schistosoma mansoni	serine/threonine protein kinase	0.0317	0.0607	0.0607
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0051	0.0039	0.0039
Echinococcus multilocularis	regulator of G protein signaling 7	0.0051	0.0039	0.0039
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0243	0.0449	0.0449
Loa Loa (eye worm)	MBOAT family protein	0.0792	0.1622	0.1622
Schistosoma mansoni	hypothetical protein	0.0046	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0039	0.0039
Brugia malayi	MBOAT family protein	0.0792	0.1622	0.1622
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0792	0.1622	0.1622
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0099	0.0099
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0792	0.1622	0.1622
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0792	0.1622	0.1622
Echinococcus multilocularis	plexin a4	0.0094	0.013	0.013
Brugia malayi	regulator of G-protein signaling rgs-7	0.0051	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0792	0.1622	0.1622
Echinococcus multilocularis	axis inhibition protein axin	0.0051	0.0039	0.0039
Schistosoma mansoni	plexin	0.0046	0.0028	0.0028
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.4715	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0039	0.0039

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 37 nM	Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells	ChEMBL.	15828812
IC50 (functional)	= 0.037 uM	Inhibition of 17beta HSD1 in T47D cells	ChEMBL.	16480268
Inhibition (binding)	= 26 %	Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 2 at 10 uM in MDA-MB-231 cells	ChEMBL.	15828812
Inhibition (functional)	= 26 %	Inhibition of 17beta HSD2 in MDA-MB231cells at 10 uM	ChEMBL.	16480268
Inhibition (functional)	= 95 %	Inhibition of 17beta HSD1 in T47D cells at 10 uM	ChEMBL.	16480268
Inhibition (binding)	= 97 %	Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 at 10 uM in T47D cells	ChEMBL.	15828812

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: CHEMBL1627749

Bibliographic References

2 literature references were 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 1469211