TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.977 | Formula: C28H27ClN2O6
H donors: 1 H acceptors: 3 LogP: 5.55 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(C2=O)[C@@H](c2ccc(cc2)Cl)C)cc(c1)OC
InChi: 1S/C28H27ClN2O6/c1-18(21-9-11-22(29)12-10-21)31-26(33)28(37-27(31)34,16-19-7-5-4-6-8-19)25(32)30-17-20-13-23(35-2)15-24(14-20)36-3/h4-15,18H,16-17H2,1-3H3,(H,30,32)/t18-,28-/m1/s1
InChiKey: QTCVNLMDEMNROL-KWMCUTETSA-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	nuclear receptor subfamily 3, group C, member 2	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
Leishmania major	protein kinase, putative	0.0066	0	0.5
Trypanosoma cruzi	NIMA-related kinase, putative	0.0066	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0436	0.1402	1
Trichomonas vaginalis	conserved hypothetical protein	0.0436	0.1402	1
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.2264	0.8346	0.8346
Trypanosoma brucei	serine/threonine-protein kinase NrkA	0.0066	0	0.5
Plasmodium falciparum	calcium-dependent protein kinase 7	0.0066	0	0.5
Echinococcus granulosus	regulator of G protein signaling 3	0.0436	0.1402	0.1402
Schistosoma mansoni	regulator of G protein signaling	0.0436	0.1402	0.1402
Echinococcus multilocularis	expressed protein	0.0436	0.1402	0.1402
Loa Loa (eye worm)	hypothetical protein	0.0436	0.1402	0.1402
Schistosoma mansoni	z-protein (S1r protein)	0.0436	0.1402	0.1402
Echinococcus granulosus	regulator of G protein signaling 7	0.0436	0.1402	0.1402
Loa Loa (eye worm)	hypothetical protein	0.0436	0.1402	0.1402
Schistosoma mansoni	regulator of G protein signaling	0.0436	0.1402	0.1402
Entamoeba histolytica	hypothetical protein	0.0436	0.1402	1
Brugia malayi	regulator of G-protein signaling rgs-7	0.0436	0.1402	0.1892
Echinococcus multilocularis	beta adrenergic receptor kinase	0.27	1	1
Echinococcus multilocularis	regulator of G protein signaling 7	0.0436	0.1402	0.1402
Schistosoma mansoni	axis inhibition protein axin	0.0436	0.1402	0.1402
Brugia malayi	PXA domain containing protein	0.0436	0.1402	0.1892
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.1583	0.5758	0.5758
Trypanosoma cruzi	serine/threonine-protein kinase NRKB, putative	0.0066	0	0.5
Toxoplasma gondii	calcium dependent protein kinase CDPK7	0.0066	0	0.5
Echinococcus multilocularis	axis inhibition protein axin	0.0436	0.1402	0.1402
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0066	0	0.5
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0066	0	0.5
Brugia malayi	regulator of G-protein signaling egl-10	0.0436	0.1402	0.1892
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.2018	0.7412	0.7412
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0066	0	0.5
Echinococcus granulosus	Regulator of G protein signaling 20	0.0436	0.1402	0.1402
Trypanosoma cruzi	NIMA-related kinase, putative	0.0066	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0436	0.1402	0.1402
Trichomonas vaginalis	conserved hypothetical protein	0.0436	0.1402	1
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0436	0.1402	0.1402
Echinococcus multilocularis	regulator of G protein signaling 3	0.0436	0.1402	0.1402
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	0.0066	0	0.5
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.1583	0.5758	0.5758
Leishmania major	protein kinase, putative	0.0066	0	0.5
Echinococcus multilocularis	axis inhibition protein axin	0.0436	0.1402	0.1402
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0436	0.1402	1
Brugia malayi	PXA domain containing protein	0.0436	0.1402	0.1892
Loa Loa (eye worm)	hypothetical protein	0.0436	0.1402	0.1402
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0066	0	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0436	0.1402	0.1402
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0066	0	0.5
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0436	0.1402	0.1402
Echinococcus multilocularis	regulator of G protein signaling 7	0.0436	0.1402	0.1402
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0436	0.1402	0.1402
Echinococcus granulosus	regulator of G protein signaling 7	0.0436	0.1402	0.1402
Toxoplasma gondii	protein kinase domain-containing protein	0.0066	0	0.5
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0066	0	0.5
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1583	0.5758	0.5758
Schistosoma mansoni	regulator of G protein signaling	0.0436	0.1402	0.1402
Echinococcus multilocularis	regulator of G protein signaling 3	0.0436	0.1402	0.1402
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.1583	0.5758	0.7769
Leishmania major	serine/threonine-protein kinase a, putative	0.0066	0	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0436	0.1402	0.1402
Schistosoma mansoni	axis inhibition protein axin	0.0436	0.1402	0.1402
Schistosoma mansoni	serine/threonine protein kinase	0.27	1	1
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0066	0	0.5
Trypanosoma brucei	Serine/threonine-protein kinase NEK21, putative	0.0066	0	0.5
Echinococcus multilocularis	regulator of G protein signaling	0.0436	0.1402	0.1402
Schistosoma mansoni	serine/threonine protein kinase	0.27	1	1
Leishmania major	folate/biopterin transporter, putative	0.0066	0	0.5
Loa Loa (eye worm)	PXA domain-containing protein	0.0436	0.1402	0.1402
Loa Loa (eye worm)	hypothetical protein	0.0436	0.1402	0.1402
Entamoeba histolytica	hypothetical protein	0.0436	0.1402	1
Echinococcus granulosus	G protein coupled receptor kinase 1	0.2264	0.8346	0.8346
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.27	1	1
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0066	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0436	0.1402	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0066	0	0.5
Trypanosoma brucei	NEK family Serine/threonine-protein kinase, putative	0.0066	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.2018	0.7412	0.7412
Echinococcus granulosus	axis inhibition protein axin	0.0436	0.1402	0.1402
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0066	0	0.5
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0436	0.1402	0.1402
Schistosoma mansoni	regulator of G protein signaling	0.0436	0.1402	0.1402
Trypanosoma cruzi	Protein kinase B	0.0066	0	0.5
Brugia malayi	hypothetical protein	0.0436	0.1402	0.1892
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.1583	0.5758	0.5758
Trypanosoma brucei	protein kinase, putative	0.0066	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0436	0.1402	1
Trichomonas vaginalis	conserved hypothetical protein	0.0436	0.1402	1
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0436	0.1402	0.1892
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0436	0.1402	0.1892
Brugia malayi	hypothetical protein	0.0436	0.1402	0.1892
Echinococcus granulosus	axis inhibition protein axin	0.0436	0.1402	0.1402
Echinococcus granulosus	regulator of G protein signaling 3	0.0436	0.1402	0.1402
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0436	0.1402	0.1402
Loa Loa (eye worm)	hypothetical protein	0.0436	0.1402	0.1402
Entamoeba histolytica	hypothetical protein	0.0436	0.1402	1
Loa Loa (eye worm)	RGS-3 protein	0.0436	0.1402	0.1402
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.2018	0.7412	1
Plasmodium vivax	calcium-dependent protein kinase 7, putative	0.0066	0	0.5
Trypanosoma brucei	serine/threonine-protein kinase NRKB, putative	0.0066	0	0.5
Brugia malayi	A-kinase anchor protein 10, precursor	0.0436	0.1402	0.1892
Echinococcus granulosus	expressed protein	0.0436	0.1402	0.1402
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0436	0.1402	0.1402

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.055 uM	Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay	ChEMBL.	23777778

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: CHEMBL2407645

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 1773145