TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 879.174 | Formula: C54H74N2O8
H donors: 5 H acceptors: 7 LogP: 7.01 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(CCNC(=O)OC1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3C[C@H](O)[C@]3([C@H]1CC[C@@H]3[C@@H](CCC(=O)O)C)C)O)C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
InChi: 1S/C54H74N2O8/c1-7-54(63)23-21-42-39-15-11-33-26-36(57)14-16-38(33)48(39)40(30-52(42,54)4)32-9-12-35(13-10-32)56(6)25-24-55-50(62)64-37-20-22-51(3)34(27-37)28-45(58)49-43-18-17-41(31(2)8-19-47(60)61)53(43,5)46(59)29-44(49)51/h1,9-10,12-13,26,31,34,37,39-46,49,58-59,63H,8,11,14-25,27-30H2,2-6H3,(H,55,62)(H,60,61)/t31-,34+,37?,39+,40-,41-,42+,43+,44+,45-,46+,49+,51+,52+,53-,54+/m1/s1
InChiKey: AFESNDPGXPZTOQ-MESGNEMJSA-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
Homo sapiens	progesterone receptor	Starlite/ChEMBL	References
Homo sapiens	estrogen receptor 2 (ER beta)	Starlite/ChEMBL	References
Homo sapiens	estrogen receptor 1	Starlite/ChEMBL	References
Homo sapiens	androgen receptor	Starlite/ChEMBL	References
Homo sapiens	thyroid hormone receptor, alpha	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	Starlite/ChEMBL	References
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Loa Loa (eye worm)	nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	estrogen receptor 2 (ER beta)	495 aa	418 aa	25.8 %
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, alpha	451 aa	372 aa	25.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	metacaspase-like protein	0.0955	0.315	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0097	0.0023	0.0023
Brugia malayi	Papain family cysteine protease containing protein	0.0097	0.0023	0.0038
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0023	0.0038
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.033	0.0874	0.144
Loa Loa (eye worm)	fibroinase	0.0097	0.0023	0.0038
Echinococcus granulosus	caspase	0.2834	1	1
Plasmodium vivax	metacaspase 1, putative	0.0955	0.315	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0305	0.0502
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0955	0.315	0.315
Echinococcus granulosus	caspase 3	0.1879	0.6519	0.6519
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0955	0.315	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0097	0.0023	0.0038
Trypanosoma brucei	metacaspase 5, putative	0.0955	0.315	1
Echinococcus granulosus	cathepsin l1	0.0097	0.0023	0.0023
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.2834	1	1
Brugia malayi	hypothetical protein	0.0179	0.0322	0.053
Onchocerca volvulus	Cathepsin L homolog	0.0097	0.0023	0.0038
Trichomonas vaginalis	conserved hypothetical protein	0.0955	0.315	1
Onchocerca volvulus		0.0147	0.0207	0.0341
Plasmodium falciparum	metacaspase 1	0.0955	0.315	1
Trichomonas vaginalis	conserved hypothetical protein	0.0955	0.315	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0322	0.053
Schistosoma mansoni	hypothetical protein	0.0179	0.0322	0.0322
Leishmania major	metacaspase, putative	0.0955	0.315	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0233	0.0517	0.0517
Loa Loa (eye worm)	hypothetical protein	0.1239	0.4187	0.6896
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1
Trypanosoma brucei	metacaspase	0.0955	0.315	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0097	0.0023	0.0038
Onchocerca volvulus		0.0097	0.0023	0.0038
Entamoeba histolytica	cysteine proteinase, putative	0.0097	0.0023	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0097	0.0023	0.0023
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0955	0.315	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.0023	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0955	0.315	1
Echinococcus multilocularis	caspase 8	0.0955	0.315	0.315
Schistosoma mansoni	caspase-7 (C14 family)	0.1756	0.6072	0.6072
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0023	0.0038
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0023	0.0038
Brugia malayi	Nuclear hormone receptor-like 1	0.033	0.0874	0.144
Schistosoma mansoni	cathepsin F (C01 family)	0.0097	0.0023	0.0023
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1
Echinococcus multilocularis	caspase 2	0.1756	0.6072	0.6072
Trypanosoma cruzi	metacaspase, putative	0.0955	0.315	1
Echinococcus multilocularis	calpain A	0.0263	0.0627	0.0627
Trypanosoma brucei	metacaspase MCA2	0.0955	0.315	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0023	0.0038
Loa Loa (eye worm)	hypothetical protein	0.1756	0.6072	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0097	0.0023	0.0023
Echinococcus granulosus	caspase 2	0.1756	0.6072	0.6072
Echinococcus multilocularis	cathepsin L cysteine protease	0.0097	0.0023	0.0023
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0023	0.0038
Schistosoma mansoni	hypothetical protein	0.0152	0.0223	0.0223
Onchocerca volvulus		0.0097	0.0023	0.0038
Brugia malayi	calpain family protein 1	0.0237	0.0532	0.0877
Echinococcus multilocularis	calpain family protein 1, d	0.0174	0.0305	0.0305
Onchocerca volvulus		0.0097	0.0023	0.0038
Echinococcus multilocularis	cysteine protease	0.0097	0.0023	0.0023
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0262	0.0624	0.0624
Loa Loa (eye worm)	hypothetical protein	0.0955	0.315	0.5188
Brugia malayi	Trypsin family protein	0.1239	0.4187	0.6896
Mycobacterium ulcerans	hypothetical protein	0.0091	0	0.5
Trypanosoma cruzi	metacaspase, putative	0.0955	0.315	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0262	0.0624	0.0624
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.0223	0.0223
Loa Loa (eye worm)	ctsf protein	0.0097	0.0023	0.0038
Trypanosoma brucei	Metacaspase-4	0.0955	0.315	1
Trypanosoma cruzi	metacaspase 5, putative	0.0955	0.315	1
Loa Loa (eye worm)	hypothetical protein	0.1239	0.4187	0.6896
Loa Loa (eye worm)	cysteine protease	0.0097	0.0023	0.0038
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0955	0.315	1
Echinococcus multilocularis	caspase 3	0.1879	0.6519	0.6519
Trichomonas vaginalis	conserved hypothetical protein	0.0955	0.315	1
Onchocerca volvulus		0.0097	0.0023	0.0038
Onchocerca volvulus	Cathepsin L homolog	0.0097	0.0023	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0532	0.0877
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0237	0.0532	0.0532
Onchocerca volvulus		0.0097	0.0023	0.0038
Schistosoma mansoni	thyroid hormone receptor	0.0233	0.0517	0.0517
Onchocerca volvulus		0.1148	0.3856	0.6351
Trypanosoma brucei	metacaspase MCA3	0.0955	0.315	1
Onchocerca volvulus	Cell death protein 3 homolog	0.1756	0.6072	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0097	0.0023	0.0023
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0262	0.0624	0.0624
Schistosoma mansoni	caspase-3 (C14 family)	0.2834	1	1
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0262	0.0624	0.0624
Brugia malayi	Nuclear hormone receptor-like 1	0.033	0.0874	0.144
Loa Loa (eye worm)	hypothetical protein	0.0326	0.0857	0.1412
Schistosoma mansoni	thyroid hormone receptor	0.0233	0.0517	0.0517
Loa Loa (eye worm)	calpain family protein 1	0.0237	0.0532	0.0877
Onchocerca volvulus	Cathepsin F homolog	0.0097	0.0023	0.0038
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1239	0.4187	0.4187
Schistosoma mansoni	cathepsin F (C01 family)	0.0097	0.0023	0.0023
Onchocerca volvulus		0.0097	0.0023	0.0038
Trypanosoma cruzi	metacaspase, putative	0.0955	0.315	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1
Brugia malayi	calpain family protein 1	0.0237	0.0532	0.0877
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.0223	0.0223
Echinococcus multilocularis	cysteine protease	0.0097	0.0023	0.0023
Trichomonas vaginalis	conserved hypothetical protein	0.0955	0.315	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.0435	0.0716
Trichomonas vaginalis	conserved hypothetical protein	0.0955	0.315	1
Trichomonas vaginalis	conserved hypothetical protein	0.0955	0.315	1
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0023	0.0038
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1
Echinococcus multilocularis	caspase	0.2834	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0207	0.0341
Echinococcus granulosus	caspase 8	0.0955	0.315	0.315
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0179	0.0322	0.0322
Brugia malayi	Cell death protein 3 precursor	0.1756	0.6072	1
Onchocerca volvulus		0.1239	0.4187	0.6896
Trypanosoma cruzi	metacaspase 5, putative	0.0955	0.315	1
Schistosoma mansoni	caspase-7 (C14 family)	0.2834	1	1
Trypanosoma cruzi	metacaspase, putative	0.0955	0.315	1
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0023	0.0038
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0955	0.315	0.5188
Onchocerca volvulus		0.0097	0.0023	0.0038
Echinococcus multilocularis	cathepsin L cysteine protease	0.0097	0.0023	0.0023
Onchocerca volvulus		0.0179	0.0322	0.053
Echinococcus granulosus	calpain A	0.0263	0.0627	0.0627
Echinococcus granulosus	apoptotic protease activating factor 1	0.0179	0.0322	0.0322
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1239	0.4187	0.4187
Brugia malayi	Nuclear hormone receptor-like 1	0.0368	0.1013	0.1668
Entamoeba histolytica	cysteine proteinase, putative	0.0097	0.0023	0.5
Loa Loa (eye worm)	calpain family protein 1	0.0174	0.0305	0.0502
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0955	0.315	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -20 %	Inhibition of glucocorticoid receptor mediated glycogen deposition	ChEMBL.	15293993
Inhibition (functional)	= -20 %	Inhibition of glucocorticoid receptor mediated glycogen deposition	ChEMBL.	15293993
Inhibition (functional)	= -16 %	Inhibition of glucocorticoid receptor mediated tyrosine aminotransferase activity	ChEMBL.	15293993
Inhibition (functional)	= -16 %	Inhibition of glucocorticoid receptor mediated tyrosine aminotransferase activity	ChEMBL.	15293993
Inhibition (functional)	= 14 %	Inhibitory activity of the Compound against Human Lymphocytes	ChEMBL.	15293993
Ki (binding)	= 0.39 nM	Inhibition of human glucocorticoid receptor	ChEMBL.	15293993
Ki (binding)	= 0.39 nM	Inhibition of human progesterone receptor	ChEMBL.	15293993
Ki (binding)	= 0.39 nM	Inhibition of human glucocorticoid receptor	ChEMBL.	15293993
Ki (binding)	= 0.39 nM	Inhibition of human progesterone receptor	ChEMBL.	15293993
Ki (functional)	= 1.4 nM	Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity	ChEMBL.	15293993
Ki (functional)	= 1.4 nM	Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity	ChEMBL.	15293993
Ki (binding)	= 6.2 nM	Inhibition of human androgen receptor	ChEMBL.	15293993
Ki (binding)	= 6.2 nM	Inhibition of human androgen receptor	ChEMBL.	15293993
Ki (binding)	> 200 nM	Inhibition of human Estrogen receptor alpha	ChEMBL.	15293993
Ki (binding)	> 200 nM	Inhibition of human Estrogen receptor alpha	ChEMBL.	15293993
Ki (functional)	= 330 nM	Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity	ChEMBL.	15293993
Ki (functional)	= 330 nM	Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity	ChEMBL.	15293993
Ki (binding)	> 750 nM	Inhibition of human Estrogen receptor beta	ChEMBL.	15293993
Ki (binding)	> 750 nM	Inhibition of human Estrogen receptor beta	ChEMBL.	15293993
Ki (binding)	> 1000 nM	Inhibition of human Mineralocorticoid receptor	ChEMBL.	15293993
Ki (binding)	> 1000 nM	Inhibition of human Mineralocorticoid receptor	ChEMBL.	15293993
Ki (binding)	> 1250 nM	Inhibition of human Thyroid hormone receptor alpha	ChEMBL.	15293993
Ki (binding)	> 1250 nM	Inhibition of human Thyroid hormone receptor alpha	ChEMBL.	15293993
Ki (binding)	> 2250 nM	Inhibition of human Thyroid hormone receptor beta	ChEMBL.	15293993
Ki (binding)	> 2250 nM	Inhibition of human Thyroid hormone receptor beta	ChEMBL.	15293993

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: CHEMBL266935

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 407041