TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.575 | Formula: C29H31N3O2
H donors: 3 H acceptors: 1 LogP: 5.93 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H]1c2c(NC([C@@H]1O)(C)C)c(C)cc(c2/C=N/OCc1ccccc1)c1cccc2c1[nH]cc2
InChi: 1S/C29H31N3O2/c1-18-15-23(22-12-8-11-21-13-14-30-27(21)22)24(16-31-34-17-20-9-6-5-7-10-20)25-19(2)28(33)29(3,4)32-26(18)25/h5-16,19,28,30,32-33H,17H2,1-4H3/b31-16+/t19-,28+/m0/s1
InChiKey: YENJQTUDPVMEAA-CJJDCIQDSA-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	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	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 multilocularis	NADP dependent isocitrate dehydrogenase	0.0035	0.0094	0.0094
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0329	0.0805
Schistosoma mansoni	smad	0.0023	0.0044	0.0108
Entamoeba histolytica	hypothetical protein	0.0071	0.0239	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.0213	1
Echinococcus granulosus	mothers against decapentaplegic 2	0.0023	0.0044	0.0108
Echinococcus granulosus	GPCR family 2	0.0016	0.0015	0.0037
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0015	0.0015
Loa Loa (eye worm)	MH1 domain-containing protein	0.0023	0.0044	0.0146
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0035	0.0094	0.4387
Brugia malayi	Smad1	0.0052	0.0159	0.0529
Schistosoma mansoni	hypothetical protein	0.0016	0.0015	0.0037
Schistosoma mansoni	hypothetical protein	0.0016	0.0015	0.0037
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.0213	0.0522
Brugia malayi	MH1 domain containing protein	0.0028	0.0066	0.0219
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0015	0.0037
Toxoplasma gondii	isocitrate dehydrogenase	0.0035	0.0094	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0213	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0052	0.0159	0.0159
Brugia malayi	MH2 domain containing protein	0.0023	0.0044	0.0146
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0159	0.039
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0213	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.0329	0.1091
Brugia malayi	MH1 domain containing protein	0.0052	0.0159	0.0529
Schistosoma mansoni	Smad4	0.0023	0.0044	0.0108
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0035	0.0094	0.0229
Echinococcus granulosus	geminin	0.1019	0.4081	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0015	0.005
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0015	0.0015
Brugia malayi	MH1 domain containing protein	0.0052	0.0159	0.0529
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0071	0.0239	0.0239
Loa Loa (eye worm)	hypothetical protein	0.005	0.0154	0.0512
Loa Loa (eye worm)	MH2 domain-containing protein	0.0023	0.0044	0.0146
Loa Loa (eye worm)	nuclear factor I	0.0028	0.0066	0.0219
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0035	0.0094	0.4387
Brugia malayi	MH2 domain containing protein	0.0052	0.0159	0.0529
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0154	0.0512
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0035	0.0094	0.4387
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0023	0.0044	0.0044
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0035	0.0094	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0035	0.0094	0.5
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.0213	0.0213
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0035	0.0094	0.0229
Brugia malayi	glutaminase DH11.1	0.0532	0.2108	0.6995
Brugia malayi	MH2 domain containing protein	0.0052	0.0159	0.0529
Schistosoma mansoni	hypothetical protein	0.1019	0.4081	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0015	0.0037
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0015	0.0015
Echinococcus granulosus	mothers against decapentaplegic 5	0.0052	0.0159	0.039
Entamoeba histolytica	hypothetical protein	0.0071	0.0239	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0066	0.0219
Loa Loa (eye worm)	glutaminase 2	0.0532	0.2108	0.6995
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0015	0.005
Loa Loa (eye worm)	MH2 domain-containing protein	0.0052	0.0159	0.0529
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0035	0.0094	0.031
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0154	0.0512
Schistosoma mansoni	hypothetical protein	0.0071	0.0239	0.0586
Brugia malayi	hypothetical protein	0.0071	0.0239	0.0793
Brugia malayi	Isocitrate dehydrogenase	0.0035	0.0094	0.031
Brugia malayi	mothers against decapentaplegic homolog 3	0.0023	0.0044	0.0146
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.0329	0.0329
Loa Loa (eye worm)	MH2 domain-containing protein	0.0756	0.3013	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.0213	0.0707
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.0213	0.0707
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0052	0.0159	0.039
Loa Loa (eye worm)	glutaminase	0.0532	0.2108	0.6995
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0015	0.005
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0159	0.039
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0015	0.005
Entamoeba histolytica	hypothetical protein	0.0071	0.0239	1
Loa Loa (eye worm)	Smad1	0.0052	0.0159	0.0529
Echinococcus multilocularis	isocitrate dehydrogenase	0.0035	0.0094	0.0094
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0035	0.0094	0.0094
Echinococcus multilocularis	Smad4	0.0052	0.0159	0.0159
Echinococcus multilocularis	smad	0.0052	0.0159	0.0159
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0329	0.0805
Mycobacterium ulcerans	glutaminase	0.0532	0.2108	0.5
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.0213	0.0522
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0146
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.0329	0.1091
Toxoplasma gondii	isocitrate dehydrogenase	0.0035	0.0094	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0015	0.0037
Echinococcus granulosus	transcription factor Dp 1	0.0038	0.0103	0.0251
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0035	0.0094	0.0094
Schistosoma mansoni	hypothetical protein	0.1019	0.4081	1
Trichomonas vaginalis	glutaminase, putative	0.0532	0.2108	1
Echinococcus multilocularis	transcription factor Dp 1	0.0038	0.0103	0.0103
Brugia malayi	MH1 domain containing protein	0.0028	0.0066	0.0219
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0035	0.0094	0.4387
Echinococcus granulosus	mothers against decapentaplegic 6	0.0023	0.0044	0.0108
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0159	0.039
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0213	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0052	0.0159	0.0159
Entamoeba histolytica	hypothetical protein	0.0071	0.0239	1
Schistosoma mansoni	glutaminase	0.0532	0.2108	0.5165
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.0329	0.0329
Schistosoma mansoni	Smad4	0.0023	0.0044	0.0108
Brugia malayi	isocitrate dehydrogenase	0.0035	0.0094	0.031
Loa Loa (eye worm)	transcription factor SMAD2	0.0756	0.3013	1
Schistosoma mansoni	smad	0.0052	0.0159	0.039
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0239	0.0586
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0071	0.0239	0.0586
Echinococcus granulosus	smad	0.0052	0.0159	0.039
Loa Loa (eye worm)	MH1 domain-containing protein	0.0052	0.0159	0.0529
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0035	0.0094	0.4387
Echinococcus granulosus	Smad4	0.0052	0.0159	0.039
Brugia malayi	MH2 domain containing protein	0.0756	0.3013	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0035	0.0094	0.0094
Schistosoma mansoni	hypothetical protein	0.0034	0.009	0.022
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.0329	0.0805
Echinococcus multilocularis	geminin	0.1019	0.4081	0.4081
Schistosoma mansoni	Smad4	0.0052	0.0159	0.039
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0023	0.0044	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.0329	0.0805
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0052	0.0159	0.039
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0023	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0034	0.009	0.0298
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0154	0.0512
Schistosoma mansoni	hypothetical protein	0.0016	0.0015	0.0037
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.0213	0.8921
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0035	0.0094	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.009	0.0298
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0329	0.0805

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 3.7 nM	Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone	ChEMBL.	21316964
Efficacy (functional)	= 51 %	Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA	ChEMBL.	21316964
Efficacy (functional)	= 94 %	Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay	ChEMBL.	21316964
Efficacy (functional)	= 127 %	Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity	ChEMBL.	21316964
IC50 (functional)	= 3.1 nM	Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone	ChEMBL.	21316964
IC50 (functional)	= 14.4 nM	Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone	ChEMBL.	21316964
Ki (binding)	= 3.5 nM	Displacement of radiolabeled Dexamethasone from GR	ChEMBL.	21316964

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: CHEMBL1682426

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 1507774