TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 656.083 | Formula: C34H47BClN3O5S
H donors: 2 H acceptors: 2 LogP: 6.36 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: NCCCC[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)Sc1ccccc1OC.Cl
InChi: 1S/C34H46BN3O5S.ClH/c1-33(2)23-20-28(33)34(3)29(21-23)42-35(43-34)30(16-7-8-17-36)37-31(39)25-13-10-18-38(25)32(40)22-11-9-12-24(19-22)44-27-15-6-5-14-26(27)41-4;/h5-6,9,11-12,14-15,19,23,25,28-30H,7-8,10,13,16-18,20-21,36H2,1-4H3,(H,37,39);1H/t23-,25-,28-,29+,30-,34-;/m0./s1
InChiKey: VYMGFYGEKPAAHD-FXNXJJNSSA-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	coagulation factor II (thrombin)	Starlite/ChEMBL	No 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	serotonin transporter	0.0061	0.0376	0.0376
Echinococcus multilocularis	glycine receptor subunit beta	0.0038	0.0162	0.0162
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0038	0.0162	0.0162
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0382	0.3427	0.3427
Plasmodium vivax	hypothetical protein, conserved	0.1074	1	1
Echinococcus granulosus	ring and YY1 binding protein	0.0382	0.3427	0.3427
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0038	0.0162	0.0162
Chlamydia trachomatis	DNA topoisomerase I	0.1074	1	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0038	0.0162	0.0162
Brugia malayi	brahma associated protein 60 kDa	0.1074	1	1
Brugia malayi	YY1-associated factor 2	0.0382	0.3427	0.3427
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1074	1	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0038	0.0162	0.0162
Schistosoma mansoni	nAChR subunit	0.0038	0.0162	0.0162
Echinococcus granulosus	glycine receptor subunit beta	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0382	0.3427	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0038	0.0162	0.0162
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0038	0.0162	0.0162
Loa Loa (eye worm)	LGC-31 protein	0.0038	0.0162	0.0162
Leishmania major	hypothetical protein, conserved	0.0382	0.3427	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0038	0.0162	0.0162
Echinococcus multilocularis	nAChR subunit	0.0038	0.0162	0.0162
Schistosoma mansoni	nAChR subunit	0.0038	0.0162	0.0162
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0038	0.0162	0.0162
Trypanosoma cruzi	hypothetical protein, conserved	0.0382	0.3427	1
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0038	0.0162	0.0162
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0038	0.0162	0.0162
Leishmania major	hypothetical protein, conserved	0.0382	0.3427	1
Onchocerca volvulus		0.0038	0.0162	0.0162
Schistosoma mansoni	hypothetical protein	0.0382	0.3427	0.3427
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0382	0.3427	0.3427
Onchocerca volvulus		0.0382	0.3427	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Onchocerca volvulus		0.0038	0.0162	0.0162
Echinococcus granulosus	zinc finger protein Ran binding	0.0382	0.3427	0.3427
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0061	0.0376	0.0376
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0061	0.0376	0.0376
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1074	1	1
Brugia malayi	excitatory GABA receptor EXP-1A	0.0038	0.0162	0.0162
Echinococcus multilocularis	SWI:SNF matrix associated	0.1074	1	1
Loa Loa (eye worm)	serotonin transporter b	0.0061	0.0376	0.0376
Loa Loa (eye worm)	ACC-1 protein	0.0038	0.0162	0.0162
Echinococcus multilocularis	zinc finger protein Ran binding	0.0382	0.3427	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0382	0.3427	0.3427
Schistosoma mansoni	hypothetical protein	0.1074	1	1
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0038	0.0162	0.0162
Echinococcus granulosus	glycine receptor subunit beta	0.0038	0.0162	0.0162
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0038	0.0162	0.0162
Echinococcus granulosus	Zinc finger RanBP2 type	0.0382	0.3427	0.3427
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0038	0.0162	0.0162
Leishmania major	hypothetical protein, conserved	0.0382	0.3427	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0382	0.3427	0.3427
Schistosoma mansoni	brg-1 associated factor	0.1074	1	1
Onchocerca volvulus		0.0038	0.0162	0.0162
Schistosoma mansoni	fusion	0.0382	0.3427	0.3427
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0038	0.0162	0.0162
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0382	0.3427	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1074	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1074	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	ACC-1 protein	0.0038	0.0162	0.0162
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0038	0.0162	0.0162
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0382	0.3427	0.3427
Schistosoma mansoni	nAChR subunit	0.0038	0.0162	0.0162
Trichomonas vaginalis	conserved hypothetical protein	0.1074	1	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1074	1	1
Echinococcus granulosus	nAChR subunit	0.0038	0.0162	0.0162
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.0162	0.0162
Trypanosoma cruzi	hypothetical protein, conserved	0.0382	0.3427	1
Schistosoma mansoni	nAChR subunit	0.0038	0.0162	0.0162
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0038	0.0162	0.0162
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0038	0.0162	0.0162
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0038	0.0162	0.0162
Echinococcus multilocularis	glycine receptor subunit beta	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Leishmania major	hypothetical protein, conserved	0.0382	0.3427	1
Onchocerca volvulus		0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0376	0.0376
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0038	0.0162	0.0162
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0038	0.0162	0.0162
Echinococcus granulosus	SWI:SNF matrix associated	0.1074	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0038	0.0162	0.0162
Treponema pallidum	sodium- and chloride- dependent transporter	0.0061	0.0376	0.5
Onchocerca volvulus		0.1074	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.0162	0.0162
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0382	0.3427	0.3427
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0382	0.3427	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0038	0.0162	0.0162
Schistosoma mansoni	nAChR subunit	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Trypanosoma brucei	hypothetical protein, conserved	0.0382	0.3427	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Onchocerca volvulus		0.0038	0.0162	0.0162
Brugia malayi	Cation transporter family protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.0162	0.0162
Onchocerca volvulus		0.0382	0.3427	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Brugia malayi	SWIB/MDM2 domain containing protein	0.1074	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0038	0.0162	0.0162
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0038	0.0162	0.0162
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0382	0.3427	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0382	0.3427	0.3427
Brugia malayi	Cation transporter family protein	0.0038	0.0162	0.0162
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0382	0.3427	0.3427
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1074	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0382	0.3427	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0038	0.0162	0.0162
Schistosoma mansoni	zinc finger protein	0.0382	0.3427	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0382	0.3427	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Onchocerca volvulus		0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0382	0.3427	0.3427
Loa Loa (eye worm)	norepinephrine transporter	0.0061	0.0376	0.0376
Schistosoma mansoni	RNA binding protein	0.0382	0.3427	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0038	0.0162	0.0162
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0382	0.3427	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1074	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0382	0.3427	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0382	0.3427	1
Echinococcus multilocularis	serotonin transporter	0.0061	0.0376	0.0376
Trypanosoma cruzi	WLM domain containing protein, putative	0.0382	0.3427	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0038	0.0162	0.0162
Chlamydia trachomatis	SWIB complex protein	0.1074	1	0.5
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0382	0.3427	0.3427
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0038	0.0162	0.0162
Schistosoma mansoni	hypothetical protein	0.1074	1	1
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0038	0.0162	0.0162
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0382	0.3427	0.3427
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0382	0.3427	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Onchocerca volvulus		0.0382	0.3427	0.3427
Schistosoma mansoni	nAChR subunit	0.0038	0.0162	0.0162
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1074	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0382	0.3427	0.3427
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Onchocerca volvulus		0.0382	0.3427	0.3427
Schistosoma mansoni	nAChR subunit	0.0038	0.0162	0.0162
Brugia malayi	Cation transporter family protein	0.0038	0.0162	0.0162
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0038	0.0162	0.0162
Toxoplasma gondii	ran binding protein	0.0382	0.3427	0.3427
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0038	0.0162	0.0162
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0061	0.0376	0.0376
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0038	0.0162	0.0162
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0038	0.0162	0.0162
Onchocerca volvulus		0.0061	0.0376	0.0376
Trypanosoma brucei	hypothetical protein, conserved	0.0382	0.3427	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.0162	0.0162
Schistosoma mansoni	sodium/chloride dependent transporter	0.0061	0.0376	0.0376
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1074	1	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0382	0.3427	0.3427
Leishmania major	hypothetical protein, conserved	0.0382	0.3427	1
Onchocerca volvulus	Putative nachr subunit	0.0038	0.0162	0.0162
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0382	0.3427	0.3427
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0038	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0162	0.0162
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0038	0.0162	0.0162
Echinococcus multilocularis	ring and YY1 binding protein	0.0382	0.3427	0.3427
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0038	0.0162	0.0162
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0038	0.0162	0.0162
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0382	0.3427	0.5
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0038	0.0162	0.0162
Loa Loa (eye worm)	brahma associated protein	0.1074	1	1
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0038	0.0162	0.0162
Schistosoma mansoni	hypothetical protein	0.1074	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1074	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.19 nM	Binding affinity to human thrombin.	ChEMBL.	No reference

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: CHEMBL2448376

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 1803031