TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 501.656 | Formula: C32H39NO4
H donors: 1 H acceptors: 3 LogP: 3.6 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(CCC(=O)OC)C)C1=C3CCC(=O)C=C3CC[C@@H]21
InChi: 1S/C32H39NO4/c1-5-16-32(36)17-14-28-26-12-8-22-19-24(34)11-13-25(22)30(26)27(20-31(28,32)2)21-6-9-23(10-7-21)33(3)18-15-29(35)37-4/h6-7,9-10,19,26-28,36H,8,11-15,17-18,20H2,1-4H3/t26-,27+,28-,31-,32-/m0/s1
InChiKey: DNGXVLGKUPMQJT-WFZWGZKUSA-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	progesterone 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 granulosus	bromodomain adjacent to zinc finger domain	0.004	0.1176	0.4674
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0909	0.3066
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0374	0.0428
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0909	0.3312
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.1168	0.1155
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0019	0.0347	0.0444
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0663	0.0651
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0765	0.0753
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0024	0.0531	0.207
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.222	1
Brugia malayi	MH2 domain containing protein	0.0132	0.4808	0.5365
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.1168	0.1155
Trypanosoma cruzi	target of rapamycin kinase 3	0.004	0.1169	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.026	0.0246
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.005	0.1571	0.6196
Schistosoma mansoni	zinc finger protein	0.0022	0.0457	0.0935
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2704	0.3094
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0765	0.0753
Trypanosoma cruzi	ISWI complex protein	0.0017	0.027	0.0076
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.029	0.0036
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.029	0.0332
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0588	0.1674
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.1066	0.1053
Trypanosoma brucei	ISWI complex protein	0.0017	0.027	0.0076
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.1571	0.156
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0021	0.0418	0.1204
Brugia malayi	PHD-finger family protein	0.0028	0.0692	0.051
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1283	0.1468
Loa Loa (eye worm)	phosphatidylinositol 3	0.0017	0.026	0.0297
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.1066	0.1053
Schistosoma mansoni	hypothetical protein	0.0038	0.1094	0.3943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.026	0.0246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0662	0.0649
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.005	0.1571	1
Brugia malayi	Bromodomain containing protein	0.0083	0.2891	0.3104
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.1094	0.0985
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.004	0.1169	0.6934
Schistosoma mansoni	hypothetical protein	0.0023	0.0504	0.1154
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.1066	0.1053
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0231	0.8737	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0347	0.0411
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.1787	0.2045
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.1168	0.1155
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0909	0.3066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0662	0.0649
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0504	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1658	0.1897
Loa Loa (eye worm)	phosphatidylinositol 3	0.005	0.1571	0.1798
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.005	0.1571	0.6693
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.1168	0.1155
Echinococcus granulosus	GPCR family 2	0.0017	0.029	0.0157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.1168	0.1155
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.1787	0.1802
Leishmania major	hypothetical protein, conserved	0.0017	0.027	0.0076
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.1571	0.156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0663	0.0651
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.029	0.0157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0777	0.0764
Schistosoma mansoni	bromodomain containing protein	0.007	0.2377	1
Brugia malayi	Pre-SET motif family protein	0.0033	0.0909	0.0766
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1471	0.1683
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.1066	0.1053
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.005	0.1571	1
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0019	0.0347	0.0444
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0879	0.0866
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0588	0.155
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.005	0.1571	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.029	0.0157
Schistosoma mansoni	zinc finger protein	0.0017	0.027	0.0047
Trypanosoma cruzi	ISWI complex protein	0.0017	0.027	0.0076
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.1066	0.1053
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0861	0.3066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0922	0.0909
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.1658	0.6603
Giardia lamblia	GTOR	0.005	0.1571	0.5
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1387	0.1587
Schistosoma mansoni	hypothetical protein	0.0017	0.029	0.0146
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.029	0.0036
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.026	0.0246
Schistosoma mansoni	hypothetical protein	0.0017	0.029	0.0146
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.1176	0.4674
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.029	0.0157
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.005	0.1571	0.6693
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0052	0.1658	0.7133
Trichomonas vaginalis	set domain proteins, putative	0.0263	1	1
Schistosoma mansoni	hypothetical protein	0.0017	0.029	0.0146
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.029	0.0157
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.005	0.1571	0.1547
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.222	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.026	0.0246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0777	0.0764
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.005	0.1571	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.005	0.1571	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.004	0.1169	0.6934
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1094	0.1252
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.4808	0.5503
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0588	0.1674
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0777	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1787	0.2045
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0347	0.0411
Echinococcus multilocularis	zinc finger protein	0.0022	0.0457	0.1009
Schistosoma mansoni	hypothetical protein	0.0017	0.029	0.0146
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.005	0.1571	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0663	0.0651
Echinococcus multilocularis	GPCR, family 2	0.0017	0.029	0.0157
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.4808	0.5503
Echinococcus granulosus	histone lysine methyltransferase setb	0.0052	0.1658	0.7133
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.005	0.1571	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.005	0.1571	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.1787	0.1802
Brugia malayi	Bromodomain containing protein	0.0042	0.128	0.1203
Schistosoma mansoni	hypothetical protein	0.0017	0.027	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0014	0.0016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.026	0.0246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.1571	0.156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0663	0.0651
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.1066	0.1053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0662	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0013	0.0127	0.0114
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0037	0.1066	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.1658	0.6603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.1283	0.1271
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0909	0.8509
Brugia malayi	Pre-SET motif family protein	0.0231	0.8737	1
Plasmodium vivax	SET domain protein, putative	0.0033	0.0909	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.029	0.0332
Echinococcus granulosus	zinc finger protein	0.0022	0.0457	0.1009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.1066	0.1053

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 23 %	Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs relative to mifepristone	ChEMBL.	19216549
IC50 (functional)	= 0.16 nmol/L	Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs	ChEMBL.	19216549

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: CHEMBL455175

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 1210554