TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 941.265 | Formula: C48H84N4O12S
H donors: 7 H acceptors: 6 LogP: 4.28 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)CCCNC(=S)Nc1ccc(cc1)C)C)(C)O
InChi: 1S/C48H84N4O12S/c1-15-36-48(11,58)40(54)32(7)52(22-16-21-49-45(65)50-34-19-17-27(2)18-20-34)26-28(3)24-46(9,57)42(64-44-38(53)35(51(12)13)23-29(4)60-44)30(5)39(31(6)43(56)62-36)63-37-25-47(10,59-14)41(55)33(8)61-37/h17-20,28-33,35-42,44,53-55,57-58H,15-16,21-26H2,1-14H3,(H2,49,50,65)/t28-,29-,30+,31-,32-,33+,35+,36-,37+,38-,39+,40-,41+,42-,44+,46-,47-,48-/m1/s1
InChiKey: PCYPBOIWMPFHRG-GWRUIMLNSA-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
Leishmania major	hypothetical protein, unknown function	0.0026	0.038	0.027
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0039	0.1039	0.0809
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0026	0.0403	0.0027
Echinococcus multilocularis	expressed conserved protein	0.0026	0.0403	0.0027
Schistosoma mansoni	60S ribosomal protein L21	0.0031	0.0636	0.0267
Treponema pallidum	cyclic nucleotide binding protein	0.0026	0.038	0.5
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0026	0.038	0.2323
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0026	0.038	0.027
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0039	0.1039	0.0758
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0039	0.1039	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0026	0.038	0.0055
Trypanosoma brucei	cAMP response protein 1, putative	0.0026	0.038	0.2323
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.1634	0.156
Onchocerca volvulus		0.0026	0.038	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0636	0.0267
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.1634	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.038	0.0372
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0026	0.038	0.0372
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0195	0.9079	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.1634	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2128	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0039	0.1039	0.0758
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.1634	0.1442
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0026	0.038	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.1634	1
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0039	0.1039	0.0758
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.078	0.0513
Leishmania major	protein kinase A regulatory subunit, putative	0.0026	0.038	0.027
Plasmodium falciparum	cAMP-dependent protein kinase regulatory subunit	0.0026	0.038	0.6753
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1578	0.1425
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.1634	0.1304
Treponema pallidum	cyclic nucleotide binding protein	0.0026	0.038	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2128	1
Leishmania major	cyclic nucleotide-binding protein-like protein	0.0026	0.038	0.027
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0026	0.0403	0.0027
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.1634	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0039	0.1039	0.0758
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0057	0.196	0.1816
Brugia malayi	MAP kinase sur-1	0.005	0.1634	0.1489
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.2128	0.1817
Loa Loa (eye worm)	hypothetical protein	0.0034	0.078	0.0513
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0039	0.1039	0.0686
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0039	0.1039	0.082
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.1634	0.725
Brugia malayi	Egg laying defective protein 4	0.0026	0.0403	0.0082
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.2128	0.2009
Trypanosoma brucei	cAMP binding protein, putative	0.0026	0.038	0.2323
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0403	0.0024
Leishmania major	protein kinase, putative	0.0026	0.0403	0.04
Echinococcus granulosus	voltage gated potassium channel	0.0057	0.196	0.1816
Loa Loa (eye worm)	hypothetical protein	0.0026	0.038	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1578	0.1425
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0195	0.9079	1
Echinococcus granulosus	hyperpolarization activated cyclic	0.0039	0.1039	0.0758
Loa Loa (eye worm)	hypothetical protein	0.017	0.7756	0.8487
Schistosoma mansoni	voltage-gated potassium channel	0.0057	0.196	0.1643
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0039	0.1039	0.0758
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0026	0.0403	0.0082
Trypanosoma cruzi	cAMP binding protein, putative	0.0026	0.038	0.0372
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.2128	1
Treponema pallidum	catabolite gene activator (Crp)	0.0026	0.038	0.5
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0026	0.038	0.2323
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.2128	0.2009
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0039	0.1039	0.0758
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1578	0.1425
Loa Loa (eye worm)	hypothetical protein	0.0057	0.196	0.1862
Trypanosoma brucei	protein kinase, putative	0.005	0.1634	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.1634	0.156
Trypanosoma cruzi	cAMP response protein 1	0.0026	0.038	0.0372
Loa Loa (eye worm)	cAMP-dependent protein kinase regulatory subunit	0.0026	0.038	0.0055
Plasmodium vivax	rap guanine nucleotide exchange factor, putative	0.0026	0.038	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.1634	0.725
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0057	0.196	0.1816
Brugia malayi	Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog	0.0026	0.038	0.0055
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0195	0.9079	1
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0026	0.038	0.027
Echinococcus granulosus	cGMP dependent protein kinase	0.0026	0.0403	0.0027
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0403	0.0024
Trypanosoma cruzi	cAMP response protein 1, putative	0.0026	0.038	0.0372
Plasmodium vivax	CAMP-dependent protein kinase regulatory subunit, putative	0.0026	0.038	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1578	0.1425
Trypanosoma brucei	Flagellar Member 6	0.0026	0.038	0.2323
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.1634	0.1442
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0026	0.0403	0.04
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.1634	0.156
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0026	0.0403	0.0027
Trypanosoma cruzi	cyclic nucleotide-binding domain containing protein, putative	0.0026	0.038	0.0372
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0039	0.1039	0.0809
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0039	0.1039	0.0686
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0039	0.1039	0.0809
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0039	0.1039	0.0758
Brugia malayi	cAMP-dependent protein kinase regulatory chain, putative	0.0026	0.038	0.0055
Brugia malayi	N-terminal motif family protein	0.0026	0.038	0.0055
Brugia malayi	Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative	0.0026	0.038	0.0055
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0026	0.038	0.027
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0026	0.038	0.027
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0026	0.038	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0403	0.0024
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0026	0.038	0.0372
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.1634	0.156
Leishmania major	protein kinase, putative	0.0026	0.0403	0.04
Leishmania major	hypothetical protein, conserved	0.0026	0.038	0.027
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1039	0.0809
Trypanosoma cruzi	protein kinase A regulatory subunit	0.0026	0.038	0.0372
Echinococcus granulosus	hyperpolarization activated cyclic	0.0039	0.1039	0.0758
Leishmania major	regulatory subunit of protein kinase a-like protein	0.0026	0.038	0.027
Trypanosoma cruzi	Flagellar Member 6	0.0026	0.038	0.0372
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.1634	0.1489
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.1634	0.1442
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.2128	1
Treponema pallidum	catabolite gene activator	0.0026	0.038	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0183	0.842	1
Schistosoma mansoni	voltage-gated potassium channel	0.0057	0.196	0.1643
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.1634	0.1442
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0195	0.9079	1
Plasmodium falciparum	cGMP-dependent protein kinase	0.0026	0.0403	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0039	0.1039	0.0686
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0039	0.1039	0.0686
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0039	0.1039	0.0686
Onchocerca volvulus		0.0026	0.038	0.5
Trypanosoma brucei	protein kinase A regulatory subunit	0.0026	0.038	0.2323
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.2128	0.1817
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.1634	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0039	0.1039	0.082
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0039	0.1039	0.0758
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0331	0.2026
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0183	0.842	1
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.1039	0.0686
Leishmania major	hypothetical protein, conserved	0.0026	0.038	0.027
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2128	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.2128	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.1634	0.725
Schistosoma mansoni	hypothetical protein	0.0034	0.078	0.0416
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0026	0.0403	0.0027
Echinococcus multilocularis	voltage gated potassium channel	0.0057	0.196	0.1816
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0057	0.196	0.1862
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.1634	1
Leishmania major	hypothetical protein, conserved	0.0026	0.038	0.027
Toxoplasma gondii	cAMP-dependent protein kinase regulatory subunit	0.0026	0.038	0.027
Mycobacterium leprae	Conserved hypothetical protein	0.0026	0.038	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 71.3 nM	Antimalarial activity against chloroquine-,pyrimethamine-resistant Plasmodium falciparum W2 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974
IC50 (functional)	= 164.1 nM	Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974
IC50 (functional)	= 330 nM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	21316974

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: CHEMBL1682591

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1507724