TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1140.07 | Formula: C57H56F3N5O17
H donors: 7 H acceptors: 13 LogP: 5.49 Rotable bonds: 20
Rule of 5 violations (Lipinski): 4
SMILES: CCCC(=O)Oc1ccc(cc1C(=O)NCN[C@H]1CC(O[C@H]([C@H]1O)C)OC1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO)COCC#CCN1C(=O)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N
InChi: 1S/C57H56F3N5O17/c1-6-10-41(68)81-37-16-13-29(26-79-18-8-7-17-64-54(76)65(53(75)55(64,3)4)31-15-14-30(24-61)35(20-31)57(58,59)60)19-33(37)52(74)63-27-62-36-21-42(80-28(2)47(36)69)82-39-23-56(77,40(67)25-66)22-34-44(39)51(73)46-45(49(34)71)48(70)32-11-9-12-38(78-5)43(32)50(46)72/h9,11-16,19-20,28,36,39,42,47,62,66,69,71,73,77H,6,10,17-18,21-23,25-27H2,1-5H3,(H,63,74)/t28-,36-,39?,42?,47+,56-/m0/s1
InChiKey: WLZCINFVVNITPX-ZJLMMONESA-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	androgen 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
Brugia malayi	Nuclear hormone receptor-like 1	0.0009	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0009	1	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0007	0	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0009	1	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	1	1
Leishmania major	cytochrome p450-like protein	0.0007	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0009	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0009	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0009	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	1	1
Brugia malayi	steroid hormone receptor	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0007	0	0.5
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0007	0	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0007	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	1	1
Mycobacterium leprae	putative cytochrome p450	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0007	0	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0007	0	0.5
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0007	0	0.5
Schistosoma mansoni	coup transcription factor	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0007	0	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0009	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0007	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0007	0	0.5
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0007	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0009	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0009	1	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0007	0	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	1	1
Trypanosoma brucei	cytochrome P450, putative	0.0007	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0009	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0009	1	0.5
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0007	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0007	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0007	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0007	0	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0007	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	1	1
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0007	0	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	1	1
Leishmania major	cytochrome p450-like protein	0.0007	0	0.5
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0007	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0007	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0009	1	1
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0007	0	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0009	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0007	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0009	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0007	0	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	1	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0007	0	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0007	0	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0007	0	0.5
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0007	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0009	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0007	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0007	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0007	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0007	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0007	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	1	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0007	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0009	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0007	0	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0009	1	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0007	0	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	1	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0007	0	0.5
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0007	0	0.5
Brugia malayi	nuclear hormone receptor	0.0009	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0009	1	1
Leishmania major	cytochrome p450-like protein	0.0007	0	0.5
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0007	0	0.5
Brugia malayi	nuclear receptor NHR-88	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0007	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0009	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	1	1
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	1	1
Onchocerca volvulus		0.0009	1	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	1	1
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0007	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 63 nM	Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate	ChEMBL.	15509168
IC50 (binding)	= 63 nM	Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate	ChEMBL.	15509168
RBA (binding)	= 14	Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate	ChEMBL.	15509168
RBA (binding)	= 14	Inhibition of [3H]-Mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate	ChEMBL.	15509168

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: CHEMBL386437

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 406841