TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1006.13 | Formula: C47H81BrN4O12S
H donors: 7 H acceptors: 6 LogP: 4.6 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)Br)C)(C)O
InChi: 1S/C47H81BrN4O12S/c1-14-35-47(10,58)39(54)30(6)52(21-15-20-49-44(65)50-33-18-16-32(48)17-19-33)25-26(2)23-45(8,57)41(64-43-37(53)34(51(11)12)22-27(3)60-43)28(4)38(29(5)42(56)62-35)63-36-24-46(9,59-13)40(55)31(7)61-36/h16-19,26-31,34-41,43,53-55,57-58H,14-15,20-25H2,1-13H3,(H2,49,50,65)/t26-,27-,28+,29-,30-,31+,34+,35-,36+,37-,38+,39-,40+,41-,43+,45-,46-,47-/m1/s1
InChiKey: QWONXLCFOXOBGC-QNRVZTLNSA-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
Loa Loa (eye worm)	hypothetical protein	0.0151	0.6046	0.6984
Loa Loa (eye worm)	hypothetical protein	0.013418	0.5	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0032	0.0439	0.0727
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0326	0.062
Brugia malayi	Cation transporter family protein	0.0105	0.3865	0.4464
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0032	0.0439	0.0508
Onchocerca volvulus		0.0032	0.0439	0.0439
Brugia malayi	Pre-SET motif family protein	0.0206	0.8656	1
Schistosoma mansoni	nAChR subunit	0.0032	0.0439	0.0836
Echinococcus multilocularis	acetylcholinesterase	0.013418	0.5	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0032	0.0439	0.0727
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.003	0.0326	0.0377
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0105	0.3865	0.7351
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0326	0.0539
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.013418	0.5	0.5
Echinococcus granulosus	acetylcholinesterase	0.0134	0.5257	0.8696
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.5257	0.8696
Onchocerca volvulus		0.0105	0.3865	0.3865
Echinococcus granulosus	nAChR subunit	0.0032	0.0439	0.0727
Loa Loa (eye worm)	hypothetical protein	0.009	0.3169	0.3661
Schistosoma mansoni	nAChR subunit	0.0032	0.0439	0.0836
Echinococcus multilocularis	carboxylesterase 5A	0.013418	0.5	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0032	0.0439	0.0727
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0032	0.0439	0.0727
Loa Loa (eye worm)	carboxylesterase	0.0134	0.5257	0.6073
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	acetylcholinesterase 1	0.013418	0.5	0.5
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0032	0.0439	0.0727
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0032	0.0439	0.0508
Toxoplasma gondii	preprocathepsin c precursor, putative	0.012	0.4565	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0032	0.0439	0.0727
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0032	0.0439	0.0836
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0032	0.0439	0.0508
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.012	0.4565	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0032	0.0439	0.0727
Echinococcus multilocularis	glycine receptor subunit beta	0.0032	0.0439	0.0727
Schistosoma mansoni	nAChR subunit	0.0032	0.0439	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3865	0.4464
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Brugia malayi	Muscleblind-like protein	0.0151	0.6046	0.6984
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0105	0.3865	0.7351
Echinococcus multilocularis	acetylcholinesterase	0.013418	0.5	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0032	0.0439	0.0508
Onchocerca volvulus		0.0105	0.3865	0.3865
Echinococcus multilocularis	muscleblind protein 1	0.0151	0.6046	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0032	0.0439	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0134	0.5257	0.6073
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0326	0.0539
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0326	0.0539
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0032	0.0439	0.0727
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0032	0.0439	0.0508
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0032	0.0439	0.0727
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0032	0.0439	0.0727
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Brugia malayi	Cation transporter family protein	0.0032	0.0439	0.0508
Schistosoma mansoni	nAChR subunit	0.0032	0.0439	0.0836
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.012	0.4565	0.4565
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Brugia malayi	Pre-SET motif family protein	0.003	0.0326	0.0377
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.012	0.4565	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Onchocerca volvulus		0.0032	0.0439	0.0439
Echinococcus multilocularis	nAChR subunit	0.0032	0.0439	0.0727
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0032	0.0439	0.0508
Echinococcus granulosus	acetylcholinesterase	0.013418	0.5	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0134	0.5257	0.6073
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0134	0.5257	1
Echinococcus multilocularis	carboxylesterase 5A	0.0134	0.5257	0.8696
Onchocerca volvulus		0.003	0.0326	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0032	0.0439	0.0727
Echinococcus granulosus	muscleblind protein	0.0151	0.6046	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3865	0.4464
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.013418	0.5	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0275	0.0454
Brugia malayi	Cation transporter family protein	0.0032	0.0439	0.0508
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0032	0.0439	0.0508
Schistosoma mansoni	nAChR subunit	0.0032	0.0439	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0134	0.5257	0.6073
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0326	0.062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Toxoplasma gondii	cathepsin CPC1	0.012	0.4565	1
Brugia malayi	Carboxylesterase family protein	0.013418	0.5	0.5
Echinococcus granulosus	acetylcholinesterase	0.0134	0.5257	0.8696
Loa Loa (eye worm)	LGC-31 protein	0.0032	0.0439	0.0508
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.012	0.4565	0.5
Loa Loa (eye worm)	hypothetical protein	0.0151	0.6046	0.6984
Echinococcus granulosus	acetylcholinesterase	0.013418	0.5	0.5
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0032	0.0439	0.0508
Echinococcus granulosus	carboxylesterase 5A	0.0134	0.5257	0.8696
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0032	0.0439	0.0508
Echinococcus granulosus	glycine receptor subunit beta	0.0032	0.0439	0.0727
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0326	0.062
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	ACC-1 protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0032	0.0439	0.0508
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0032	0.0439	0.0727
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Brugia malayi	Carboxylesterase family protein	0.013418	0.5	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.012	0.4565	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0032	0.0439	0.0727
Echinococcus multilocularis	muscleblind protein	0.0151	0.6046	1
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0032	0.0439	0.0727
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0032	0.0439	0.0727
Onchocerca volvulus	Putative nachr subunit	0.0032	0.0439	0.0439
Schistosoma mansoni	nAChR subunit	0.0032	0.0439	0.0836
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0032	0.0439	0.0508
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0032	0.0439	0.0508
Brugia malayi	Carboxylesterase family protein	0.0134	0.5257	0.6073
Brugia malayi	excitatory GABA receptor EXP-1A	0.0032	0.0439	0.0508
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0032	0.0439	0.0727
Brugia malayi	Carboxylesterase family protein	0.0134	0.5257	0.6073
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0032	0.0439	0.0836
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0326	0.062
Schistosoma mansoni	nAChR subunit	0.0032	0.0439	0.0836
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0032	0.0439	0.0508
Onchocerca volvulus		0.0032	0.0439	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0032	0.0439	0.0727
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0032	0.0439	0.0836
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0032	0.0439	0.0727
Echinococcus granulosus	carboxylesterase 5A	0.013418	0.5	0.5
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0032	0.0439	0.0508
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0032	0.0439	0.0727
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.012	0.4565	0.8684
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0032	0.0439	0.0727
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.5257	0.8696
Loa Loa (eye worm)	ACC-1 protein	0.0032	0.0439	0.0508
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0032	0.0439	0.0508
Onchocerca volvulus		0.0105	0.3865	0.3865
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0032	0.0439	0.0508
Echinococcus granulosus	glycine receptor subunit beta	0.0032	0.0439	0.0727
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0032	0.0439	0.0727
Loa Loa (eye worm)	carboxylesterase	0.013418	0.5	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.012	0.4565	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.8656	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0439	0.0508
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0032	0.0439	0.0727

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 168.9 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)	= 173.3 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)	= 260.8 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: CHEMBL1682593

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 1508140