TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 610.721 | Formula: C31H38N4O7S
H donors: 6 H acceptors: 7 LogP: 0.4 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)[C@@H](NC(=O)c1ccc(cc1)N1CCC(CC1)CNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)Cc1ccccc1
InChi: 1S/C31H38N4O7S/c1-43(41,42)34-26-18-24(9-12-28(26)36)29(37)20-32-19-22-13-15-35(16-14-22)25-10-7-23(8-11-25)30(38)33-27(31(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,34,36-37H,13-17,19-20H2,1H3,(H,33,38)(H,39,40)/t27-,29-/m0/s1
InChiKey: BNCCDXYOEGWOOI-YTMVLYRLSA-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	adrenoceptor beta 3	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	ATP binding cassette sub family G	0.0233	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0047	0.0607	0.033
Trypanosoma cruzi	ABC transporter, putative	0.0038	0.0138	0.0138
Schistosoma mansoni	tubulin subunit beta	0.0047	0.0607	0.0607
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Giardia lamblia	ABC transporter	0.023	0.9862	1
Schistosoma mansoni	tubulin subunit beta	0.0047	0.0607	0.0607
Trichomonas vaginalis	tubulin gamma chain, putative	0.0047	0.0607	0.033
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0043	0.039	0.039
Loa Loa (eye worm)	beta-tubulin	0.0047	0.0607	0.0739
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0233	1	1
Trypanosoma brucei	beta tubulin	0.0047	0.0607	0.0475
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0233	1	1
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Entamoeba histolytica	hypothetical protein	0.0043	0.039	0.039
Entamoeba histolytica	tubulin family protein	0.0047	0.0607	0.0607
Schistosoma mansoni	hypothetical protein	0.0195	0.807	0.807
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Schistosoma mansoni	tubulin subunit beta	0.0047	0.0607	0.0607
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0047	0.0607	0.0739
Echinococcus multilocularis	ATP binding cassette sub family G	0.0233	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0047	0.0607	0.0475
Brugia malayi	Tubulin beta-1 chain	0.0047	0.0607	0.0739
Giardia lamblia	NADPH oxidoreductase, putative	0.0173	0.6944	0.6848
Giardia lamblia	NADPH oxidoreductase, putative	0.0173	0.6944	0.6848
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0138	0.0138
Trypanosoma cruzi	beta tubulin, putative	0.0047	0.0607	0.0607
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0043	0.039	0.039
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Loa Loa (eye worm)	ABC transporter	0.0197	0.8208	1
Plasmodium falciparum	ABC transporter G family member 2	0.0233	1	1
Trypanosoma brucei	beta tubulin	0.0047	0.0607	0.0475
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Loa Loa (eye worm)	BEN-1 protein	0.0047	0.0607	0.0739
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Loa Loa (eye worm)	BEN-1 protein	0.0047	0.0607	0.0739
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Toxoplasma gondii	beta-1 tubulin, putative	0.0047	0.0607	0.0475
Trichomonas vaginalis	tubulin beta chain, putative	0.0047	0.0607	0.033
Trypanosoma cruzi	ABC transporter, putative	0.0233	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0047	0.0607	0.0739
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0233	1	1
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Trypanosoma cruzi	ATP-binding cassette protein subfamily G	0.0038	0.0138	0.0138
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Trypanosoma brucei	ABC transporter, putative	0.0233	1	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0173	0.6944	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0233	1	1
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Trichomonas vaginalis	conserved hypothetical protein	0.0129	0.4762	0.6669
Brugia malayi	beta-tubulin, identical	0.0047	0.0607	0.0739
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Plasmodium vivax	ABC transporter G family member 2, putative	0.0233	1	1
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0233	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0047	0.0607	0.033
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0233	1	1
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	0.0195	0.807	1
Schistosoma mansoni	tubulin subunit beta	0.0047	0.0607	0.0607
Toxoplasma gondii	beta tubulin	0.0047	0.0607	0.0475
Loa Loa (eye worm)	tubulin beta chain	0.0047	0.0607	0.0739
Entamoeba histolytica	tubulin family protein	0.0047	0.0607	0.0607
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0233	1	1
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Trypanosoma brucei	beta tubulin	0.0047	0.0607	0.0475
Trichomonas vaginalis	tubulin, putative	0.0047	0.0607	0.033
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Trypanosoma cruzi	ATP-binding cassette protein subfamily G	0.0038	0.0138	0.0138
Echinococcus granulosus	ATP binding cassette sub family G	0.0233	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0233	1	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0173	0.6944	0.6848
Entamoeba histolytica	ABC transporter, putative	0.0233	1	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0233	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0047	0.0607	0.033
Trypanosoma brucei	beta tubulin	0.0047	0.0607	0.0475
Schistosoma mansoni	tubulin subunit beta	0.0047	0.0607	0.0607
Schistosoma mansoni	tubulin subunit beta	0.0047	0.0607	0.0607
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0233	1	1
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0233	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0047	0.0607	0.0739
Mycobacterium leprae	Probable lipopolysaccharide transport integral membrane ABC transporter RfbD	0.0035	0	0.5
Schistosoma mansoni	ABC transporter	0.0197	0.8208	0.8208
Brugia malayi	ABC transporter family protein	0.0197	0.8208	1
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Leishmania major	beta tubulin	0.0047	0.0607	0.0475
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0173	0.6944	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0138	0.0138
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.6944	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0173	0.6944	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 31 nM	Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor	ChEMBL.	12270184
EC50 (functional)	= 31 nM	Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor	ChEMBL.	12270184
EC50 (functional)	= 520 nM	Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor	ChEMBL.	12270184
EC50 (functional)	= 520 nM	Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor	ChEMBL.	12270184
EC50 (functional)	= 20000 nM	Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor	ChEMBL.	12270184
EC50 (functional)	= 20000 nM	Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor	ChEMBL.	12270184
Intrinsic activity (functional)	= 0.6	Human Beta-1 adrenergic receptor determined as the maximal response of the compound divided by the maximal response of isoproterenol at 10 mM.	ChEMBL.	12270184
Intrinsic activity (functional)	= 1.2	Human Beta-3 adrenergic receptor intrinsic activity (IA) as maximal response relative to isoproterenol at 10 mM	ChEMBL.	12270184
Intrinsic activity (functional)	= 0.6	Human Beta-1 adrenergic receptor determined as the maximal response of the compound divided by the maximal response of isoproterenol at 10 mM.	ChEMBL.	12270184
Intrinsic activity (functional)	= 0.77	Human Beta-2 adrenergic receptor intrinsic activity (IA) as maximal response relative to isoproterenol at 10 mM	ChEMBL.	12270184
Intrinsic activity (functional)	= 1.2	Human Beta-3 adrenergic receptor intrinsic activity (IA) as maximal response relative to isoproterenol at 10 mM	ChEMBL.	12270184

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: CHEMBL98088

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 163618