TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.885 | Formula: C21H29ClNO5P
H donors: 3 H acceptors: 3 LogP: 0.96 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H](Cc1ccc(cc1)OCP(=O)(OC(C)C)O)NC[C@@H](c1cccc(c1)Cl)O
InChi: 1S/C21H29ClNO5P/c1-15(2)28-29(25,26)14-27-20-9-7-17(8-10-20)11-16(3)23-13-21(24)18-5-4-6-19(22)12-18/h4-10,12,15-16,21,23-24H,11,13-14H2,1-3H3,(H,25,26)/t16-,21+/m1/s1
InChiKey: SXCAXFFQCFPMNM-IERDGZPVSA-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	No 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
Toxoplasma gondii	ABC1 family protein	0.0038	0.0084	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.1647	0.6004
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0219	0.0514
Loa Loa (eye worm)	MH2 domain-containing protein	0.0266	0.2583	0.6068
Schistosoma mansoni	tyrosine kinase	0.0277	0.2705	0.4008
Brugia malayi	beta-lactamase	0.0038	0.0084	0.0183
Schistosoma mansoni	Replicative DNA helicase	0.0645	0.6738	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0219	0.0316
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0276	0.2687	0.6308
Loa Loa (eye worm)	hypothetical protein	0.011	0.0865	0.2032
Schistosoma mansoni	lipoxygenase	0.0137	0.1166	0.1723
Echinococcus multilocularis		0.021	0.1969	0.1964
Schistosoma mansoni	tyrosine kinase	0.0131	0.1101	0.1626
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0084	0.0198
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0084	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.1647	0.6004
Treponema pallidum	replicative DNA helicase (dnaB)	0.0645	0.6738	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.2356	0.3415
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0084	0.0138
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.2687	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0084	0.0198
Schistosoma mansoni	tyrosine kinase	0.0419	0.4256	0.6313
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0084	0.0198
Brugia malayi	Furin-like cysteine rich region family protein	0.0419	0.4256	1
Schistosoma mansoni	hypothetical protein	0.0545	0.564	0.8369
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0006	0.0015
Brugia malayi	Calcitonin receptor-like protein seb-1	0.016	0.1421	0.3329
Schistosoma mansoni	lipoxygenase	0.0096	0.0714	0.1051
Mycobacterium leprae	PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase	0.0645	0.6738	1
Schistosoma mansoni	tyrosine kinase	0.0131	0.1101	0.1626
Wolbachia endosymbiont of Brugia malayi	replicative DNA helicase	0.0645	0.6738	0.5
Schistosoma mansoni	hypothetical protein	0.0545	0.564	0.8369
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1224	0.2877
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.1647	0.6004
Brugia malayi	latrophilin 2 splice variant baaae	0.011	0.0865	0.202
Onchocerca volvulus	Huntingtin homolog	0.0142	0.1224	0.7424
Brugia malayi	beta-lactamase family protein	0.0038	0.0084	0.0183
Schistosoma mansoni	hypothetical protein	0.0051	0.0219	0.0316
Brugia malayi	MH2 domain containing protein	0.0266	0.2583	0.6063
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.016	0.1421	0.3339
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0084	0.5
Mycobacterium ulcerans	replicative DNA helicase DnaB	0.0645	0.6738	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.2687	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0084	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0084	0.0198
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.016	0.1421	0.3329
Schistosoma mansoni	tyrosine kinase	0.0279	0.2723	0.4036
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0084	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0084	0.0198
Schistosoma mansoni	hypothetical protein	0.0051	0.0219	0.0316
Schistosoma mansoni	tyrosine kinase	0.0279	0.2723	0.4036
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.2687	1
Echinococcus granulosus	geminin	0.0545	0.564	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.1421	0.3339
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0051	0.0219	0.0213
Loa Loa (eye worm)	twinkle helicase	0.0184	0.1684	0.3957
Echinococcus multilocularis	epidermal growth factor receptor	0.0279	0.2723	0.2719
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0051	0.0219	0.0213
Onchocerca volvulus		0.0038	0.0084	0.0475
Schistosoma mansoni	tyrosine kinase	0.0277	0.2705	0.4008
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0279	0.2723	0.4823
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0051	0.0219	0.0514
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.2687	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.1647	0.6004
Onchocerca volvulus	Huntingtin homolog	0.0142	0.1224	0.7424
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0131	0.1101	0.1943
Echinococcus granulosus	GPCR family 2	0.0051	0.0219	0.0377
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1754	0.6415
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1754	0.6415
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0084	0.0183
Mycobacterium tuberculosis	Probable replicative DNA helicase DnaB	0.0645	0.6738	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0137	0.1166	0.116
Echinococcus granulosus	epidermal growth factor receptor	0.0279	0.2723	0.4823
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.1647	0.6004
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0084	0.0198
Echinococcus multilocularis	geminin	0.0545	0.564	0.5637
Schistosoma mansoni	tyrosine kinase	0.0277	0.2705	0.4008
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.1647	0.6004
Echinococcus multilocularis	insulin receptor	0.0131	0.1101	0.1095
Brugia malayi	Protein kinase domain containing protein	0.0131	0.1101	0.2576
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0006	0.0015
Onchocerca volvulus	Glucosylceramidase homolog	0.0181	0.1647	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0084	0.5
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1224	0.2877
Echinococcus granulosus	insulin receptor	0.0131	0.1101	0.1943
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0131	0.1101	0.1095
Loa Loa (eye worm)	TK/INSR protein kinase	0.0131	0.1101	0.2586
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0419	0.4256	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0051	0.0219	0.0377
Chlamydia trachomatis	replicative DNA helicase	0.0645	0.6738	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0006	0.0015
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0137	0.1166	0.2059
Loa Loa (eye worm)	transcription factor SMAD2	0.0266	0.2583	0.6068
Echinococcus multilocularis	epidermal growth factor receptor	0.0419	0.4256	0.4252
Onchocerca volvulus		0.0038	0.0084	0.0475
Onchocerca volvulus		0.0038	0.0084	0.0475
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0051	0.0219	0.05
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0084	0.0198
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0084	0.0116
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.2687	1
Echinococcus granulosus	epidermal growth factor receptor	0.0419	0.4256	0.7543
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0084	0.0078
Schistosoma mansoni	hypothetical protein	0.0051	0.0219	0.0316
Schistosoma mansoni	hypothetical protein	0.011	0.0865	0.1275
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.2687	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0084	0.0198
Brugia malayi	hypothetical protein	0.0142	0.1224	0.2866
Echinococcus multilocularis	GPCR, family 2	0.0051	0.0219	0.0213
Brugia malayi	beta-lactamase family protein	0.0038	0.0084	0.0183
Brugia malayi	Latrophilin receptor protein 2	0.0051	0.0219	0.05
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.1647	0.6004
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0051	0.0219	0.0377
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0276	0.2687	0.6314
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0084	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0.59	Intrinsic activity as maximal cyclase activity in CHO-beta3 AR cell membranes compared to (-)-isoproterenol	ChEMBL.	No reference
Activity (functional)	= 0.59	Intrinsic activity as maximal cyclase activity in CHO-beta3 AR cell membranes compared to (-)-isoproterenol	ChEMBL.	No reference
EC50 (functional)	= 610 nM	Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes	ChEMBL.	No reference
EC50 (functional)	= 610 nM	Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes	ChEMBL.	No reference
Ki (binding)	= 18800 nM	Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells	ChEMBL.	No reference
Ki (binding)	= 18800 nM	Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells	ChEMBL.	No reference
Ki (binding)	= 42600 nM	Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells	ChEMBL.	No reference
Ki (binding)	= 42600 nM	Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells	ChEMBL.	No reference
Ki (binding)	= 139000 nM	Ability to bind to human Beta-1 adrenergic receptor using membranes of stably transfected CHO cells	ChEMBL.	No reference
Ki (binding)	= 139000 nM	Ability to bind to human Beta-1 adrenergic receptor using membranes of stably transfected CHO cells	ChEMBL.	No reference
Selectivity (binding)	= 2.3	Binding selectivity ratio for beta 3 over beta 2 AR (S beta3/beta2)	ChEMBL.	No reference
Selectivity (binding)	= 7.4	Binding selectivity ratio for beta 3 over beta 1 AR (S beta3/beta1)	ChEMBL.	No reference

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: CHEMBL40966

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 59117