TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 929.229 | Formula: C59H76O9
H donors: 1 H acceptors: 5 LogP: 12.09 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)[C@]3([C@]4(C)Oc4c(O3)cc3c(c4)C(=O)C=C4[C@@]3(C)CC[C@@]3([C@]4(C)CC[C@@]4([C@H]3C[C@@](C)(CC4)C(=O)OC)C)C)O)[C@]1(CC2)C)C)C
InChi: 1S/C59H76O9/c1-48-16-18-50(3,46(62)65-12)32-43(48)56(9)27-23-53(6)37-30-45(61)59(64)58(11,35(37)14-15-41(53)54(56,7)24-20-48)67-39-28-34-36(29-40(39)68-59)52(5)22-26-57(10)44-33-51(4,47(63)66-13)19-17-49(44,2)21-25-55(57,8)42(52)31-38(34)60/h14-15,28-31,43-44,64H,16-27,32-33H2,1-13H3/t43-,44-,48-,49-,50-,51-,52+,53+,54-,55-,56+,57+,58-,59+/m1/s1
InChiKey: ATMAPNVAZANSFQ-LORWMXJXSA-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

No curated genes were found associated with this compound

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
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.2374	1
Schistosoma mansoni	DNA helicase recq5	0.002	0.0103	0.0241
Mycobacterium leprae	CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE 2 CMAA2 (CYCLOPROPANE FATTY ACID SYNTHASE) (CFA SYNTHASE) (CYCLOPROPANE MYCOLIC AC	0.0039	0.0343	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0432	0.0887
Echinococcus granulosus	expressed conserved protein	0.0188	0.2249	0.5259
Echinococcus multilocularis	Niemann Pick C1 protein	0.0287	0.3499	0.8181
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0201	0.2404	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0506	0.1042
Mycobacterium tuberculosis	Cyclopropane-fatty-acyl-phospholipid synthase 1 CmaA1 (cyclopropane fatty acid synthase) (CFA synthase) (cyclopropane mycolic ac	0.0039	0.0343	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0181	0.0079
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0065	0.0683	0.2554
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0416	0.5145	0.5094
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0065	0.0683	0.2521
Schistosoma mansoni	hypothetical protein	0.0083	0.0908	0.2123
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0798	1	1
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0798	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0181	0.0362
Leishmania major	hypothetical protein, conserved	0.0136	0.1589	0.1501
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0432	0.1011
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0343	0.0701
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0136	0.1589	0.1501
Schistosoma mansoni	hypothetical protein	0.0138	0.1606	0.3755
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.0683	1
Brugia malayi	hypothetical protein	0.0017	0.0065	0.0119
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0682	0.1408
Loa Loa (eye worm)	hypothetical protein	0.002	0.0103	0.0199
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0798	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0682	0.1408
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0065	0.0683	0.1597
Trypanosoma cruzi	Emopamil binding protein, putative	0.0136	0.1589	0.1501
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.0683	0.2554
Mycobacterium tuberculosis	Possible mycolic acid synthase UmaA	0.0039	0.0343	0.5
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0798	1	1
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.002	0.0103	0.0241
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0103	0.0403
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0204	0.2443	0.5713
Mycobacterium leprae	MYCOLIC ACID SYNTHASE PCAA (CYCLOPROPANE SYNTHASE)	0.0039	0.0343	0.5
Schistosoma mansoni	hypothetical protein	0.0083	0.0908	0.2123
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0065	0.0683	0.1597
Echinococcus granulosus	Niemann Pick C1 protein	0.0201	0.2404	0.5621
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0103	0.0199
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 1 MmaA1 (methyl mycolic acid synthase 1) (MMA1) (hydroxy mycolic acid synthase)	0.0039	0.0343	0.5
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0136	0.1589	0.1501
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0181	0.0079
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0682	0.1408
Schistosoma mansoni	hypothetical protein	0.0083	0.0908	0.2123
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0506	0.1042
Mycobacterium leprae	POSSIBLE FATTY ACID SYNTHASE	0.0039	0.0343	0.5
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0039	0.0343	0.0243
Mycobacterium tuberculosis	Possible fatty acid synthase	0.0039	0.0343	0.5
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0065	0.0683	0.2554
Mycobacterium tuberculosis	Mycolic acid synthase PcaA (cyclopropane synthase)	0.0039	0.0343	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0181	0.0733
Brugia malayi	Synaptic glycoprotein SC2	0.0065	0.0683	0.141
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0181	0.2568
Echinococcus granulosus	synaptic glycoprotein sc2	0.0065	0.0683	0.1597
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0365	0.45	0.4442
Onchocerca volvulus		0.0065	0.0683	0.3526
Echinococcus multilocularis	geminin	0.0348	0.4277	1
Echinococcus multilocularis	protein patched	0.0086	0.0948	0.2216
Brugia malayi	hypothetical protein	0.0026	0.0181	0.0362
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0432	0.1011
Mycobacterium tuberculosis	Probable cyclopropane-fatty-acyl-phospholipid synthase UfaA1 (cyclopropane fatty acid synthase) (CFA synthase)	0.0039	0.0343	0.5
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.002	0.0103	0.0241
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0065	0.0683	0.2855
Leishmania major	C-8 sterol isomerase-like protein	0.0365	0.45	0.4442
Loa Loa (eye worm)	hypothetical protein	0.0198	0.2374	0.494
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.0683	0.2554
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.0683	0.0586
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.1011
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.002	0.0103	0.0241
Brugia malayi	Bloom's syndrome protein homolog	0.002	0.0103	0.0199
Echinococcus granulosus	Niemann Pick C1 protein	0.0287	0.3499	0.8181
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0365	0.45	0.9377
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0198	0.2374	0.2295
Echinococcus granulosus	bloom syndrome protein	0.002	0.0103	0.0241
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.2374	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0181	0.0079
Mycobacterium tuberculosis	Cyclopropane-fatty-acyl-phospholipid synthase 2 CmaA2 (cyclopropane fatty acid synthase) (CFA synthase) (cyclopropane mycolic ac	0.0039	0.0343	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0682	0.1594
Schistosoma mansoni	hypothetical protein	0.0083	0.0908	0.2123
Echinococcus multilocularis	hedgehog	0.0189	0.2259	0.5283
Loa Loa (eye worm)	hypothetical protein	0.0201	0.2404	0.5002
Brugia malayi	S-adenosyl-methionine cycloartenol-C24-methyltransferase	0.0389	0.4798	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0065	0.0683	0.2855
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0198	0.2374	1
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0682	0.1408
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0682	0.1594
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.0683	0.2554
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0103	0.0403
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.2374	0.2295
Echinococcus multilocularis	Niemann Pick C1 protein	0.0201	0.2404	0.5621
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0103	0.1412
Giardia lamblia	Synaptic glycoprotein SC2	0.0065	0.0683	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0065	0.0683	0.1597
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0343	0.0701
Schistosoma mansoni	patched 1	0.0086	0.0948	0.2216
Loa Loa (eye worm)	RecQ helicase	0.002	0.0103	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0163	0.1923	0.3999
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0065	0.0683	0.1597
Echinococcus granulosus	Protein patched homolog 1	0.0086	0.0948	0.2216
Loa Loa (eye worm)	hypothetical protein	0.0365	0.45	0.9377
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0181	0.2568
Echinococcus granulosus	geminin	0.0348	0.4277	1
Brugia malayi	Hint module family protein	0.0051	0.0506	0.1042
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.0683	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0682	0.1594
Brugia malayi	TAR-binding protein	0.0065	0.0682	0.1408
Schistosoma mansoni	hypothetical protein	0.0348	0.4277	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.1011
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.0683	0.0586
Schistosoma mansoni	hypothetical protein	0.0348	0.4277	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.002	0.0103	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0105	0.1194	0.2477
Brugia malayi	RNA binding protein	0.0065	0.0682	0.1408
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0682	0.1594
Brugia malayi	CHE-14 protein	0.0086	0.0948	0.1962
Echinococcus multilocularis	sterol regulatory element binding protein	0.0086	0.0948	0.2216
Echinococcus multilocularis	bloom syndrome protein	0.002	0.0103	0.0241
Mycobacterium leprae	METHOXY MYCOLIC ACID SYNTHASE 1 MMAA1 (METHYL MYCOLIC ACID SYNTHASE 1) (MMA1) (HYDROXY MYCOLIC ACID SYNTHASE)	0.0039	0.0343	0.5
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.002	0.0103	0.0241
Trypanosoma cruzi	Emopamil binding protein, putative	0.0136	0.1589	0.1501
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0432	0.0887
Brugia malayi	Hint module family protein	0.0051	0.0506	0.1042
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0198	0.2374	0.987
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.1011
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.0948	0.3719
Trypanosoma brucei	Sterol methyltransferase, putative	0.0798	1	1
Trypanosoma brucei	Emopamil binding protein, putative	0.0136	0.1589	0.1501
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0683	0.141
Echinococcus granulosus	Desert hedgehog protein	0.0189	0.2259	0.5283
Plasmodium vivax	polyprenol reductase, putative	0.0065	0.0683	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0343	0.0701
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 2 MmaA2 (methyl mycolic acid synthase 2) (MMA2) (hydroxy mycolic acid synthase)	0.0039	0.0343	0.5
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0103	0.0199
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0198	0.2374	0.2295
Brugia malayi	ecdysteroid receptor	0.0163	0.1923	0.3999
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.002	0.0103	0.1412
Onchocerca volvulus		0.0136	0.1589	0.8253
Leishmania major	sterol 24-c-methyltransferase, putative	0.0798	1	1
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 4 MmaA4 (methyl mycolic acid synthase 4) (MMA4) (hydroxy mycolic acid synthase)	0.0039	0.0343	0.5
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0086	0.0948	0.1962
Plasmodium falciparum	polyprenol reductase, putative	0.0065	0.0683	1
Onchocerca volvulus		0.0039	0.0343	0.1752
Mycobacterium leprae	METHOXY MYCOLIC ACID SYNTHASE 4 MMAA4 (METHYL MYCOLIC ACID SYNTHASE 4) (MMA4) (HYDROXY MYCOLIC ACID SYNTHASE)	0.0039	0.0343	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0181	0.2568
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0682	0.1594
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0181	0.0079
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0682	0.1594
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0065	0.0683	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0683	0.141
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.2374	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.2374	0.2295
Echinococcus multilocularis	protein dispatched 1	0.0098	0.1102	0.2577
Echinococcus granulosus	sterol regulatory element binding protein	0.0086	0.0948	0.2216
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0136	0.1589	0.1501
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0432	0.1011
Echinococcus multilocularis	expressed conserved protein	0.0188	0.2249	0.5259
Loa Loa (eye worm)	hypothetical protein	0.0389	0.4798	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0432	0.1011
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0682	0.1594
Schistosoma mansoni	DNA helicase recq1	0.002	0.0103	0.0241
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 3 MmaA3 (methyl mycolic acid synthase 3) (MMA3) (hydroxy mycolic acid synthase)	0.0039	0.0343	0.5
Entamoeba histolytica	hypothetical protein	0.0065	0.0683	0.2521
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0065	0.0683	0.2521
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0065	0.0683	0.1597
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0948	0.1962
Mycobacterium ulcerans	hypothetical protein	0.0198	0.2374	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.2228	0.4635
Brugia malayi	Niemann-Pick C1 protein precursor	0.0201	0.2404	0.5002
Onchocerca volvulus	Bile acid receptor homolog	0.0163	0.1923	1
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0798	1	1
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0198	0.2374	0.494
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0365	0.45	0.4442

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 11.3 uM	Antiprotozoal activity against Giardia intestinalis IMSS:0696:1 trophozoites after 48 hrs	ChEMBL.	17385912

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

No external resources registered for this compound

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 422291