TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 618.574 | Formula: C33H47BN6O5
H donors: 3 H acceptors: 4 LogP: 3.15 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](B1O[C@H]2[C@](O1)(C)C1CC(C2)C1(C)C)CCCn1ccnc1N)Cc1ccccc1
InChi: 1S/C33H47BN6O5/c1-21(41)37-24(18-22-10-6-5-7-11-22)30(43)40-16-8-12-25(40)29(42)38-28(13-9-15-39-17-14-36-31(39)35)34-44-27-20-23-19-26(32(23,2)3)33(27,4)45-34/h5-7,10-11,14,17,23-28H,8-9,12-13,15-16,18-20H2,1-4H3,(H2,35,36)(H,37,41)(H,38,42)/t23?,24-,25+,26?,27-,28+,33+/m1/s1
InChiKey: CETVCAHONSWCPC-YPCYPUGUSA-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	protease, serine, 1 (trypsin 1)	Starlite/ChEMBL	No references
Homo sapiens	coagulation factor X	Starlite/ChEMBL	No references
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1472	0.1472
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0021	0.0155	0.5
Onchocerca volvulus		0.0088	0.1472	0.7051
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0016	0.0054	0.0054
Onchocerca volvulus	Arrow homolog	0.0016	0.0054	0.0261
Echinococcus granulosus	laminin	0.0016	0.0054	0.0054
Leishmania major	hypothetical protein, conserved	0.0021	0.0155	0.5
Plasmodium falciparum	cysteine repeat modular protein 1	0.0021	0.0155	0.5
Brugia malayi	Carboxylesterase family protein	0.0088	0.1472	0.1472
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0523	1	1
Onchocerca volvulus		0.0088	0.1472	0.7051
Brugia malayi	Carboxylesterase family protein	0.0523	1	1
Echinococcus granulosus	Tolloid protein 1	0.0016	0.0054	0.0054
Loa Loa (eye worm)	carboxylesterase	0.0088	0.1472	0.1472
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0088	0.1472	0.1472
Echinococcus granulosus	acetylcholinesterase	0.0523	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1472	0.1472
Schistosoma mansoni	hypothetical protein	0.0021	0.0155	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0155	0.0155
Echinococcus multilocularis	tissue type plasminogen activator	0.0021	0.0155	0.0155
Echinococcus granulosus	neuroligin	0.0088	0.1472	0.1472
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.0054	0.0054
Schistosoma mansoni	gliotactin	0.0088	0.1472	0.1472
Mycobacterium ulcerans	carboxylesterase, LipT	0.0088	0.1472	1
Brugia malayi	Kringle domain containing protein	0.0021	0.0155	0.0155
Echinococcus multilocularis	fibrillin 1	0.0016	0.0054	0.0054
Loa Loa (eye worm)	carboxylesterase	0.0088	0.1472	0.1472
Onchocerca volvulus		0.0088	0.1472	0.7051
Brugia malayi	Carboxylesterase family protein	0.0088	0.1472	0.1472
Brugia malayi	Fibulin-1 precursor	0.0016	0.0054	0.0054
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0088	0.1472	0.1472
Onchocerca volvulus		0.0106	0.1826	0.8745
Echinococcus multilocularis	neuroligin	0.0088	0.1472	0.1472
Brugia malayi	Carboxylesterase family protein	0.0088	0.1472	0.1472
Echinococcus multilocularis	carboxylesterase 5A	0.0523	1	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0016	0.0054	0.0054
Echinococcus granulosus	carboxylesterase 5A	0.0523	1	1
Schistosoma mansoni	egf-like domain protein	0.0016	0.0054	0.0054
Echinococcus granulosus	para nitrobenzyl esterase	0.0088	0.1472	0.1472
Loa Loa (eye worm)	acetylcholinesterase 1	0.0523	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1472	0.1472
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0088	0.1472	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0088	0.1472	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0088	0.1472	0.1472
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0088	0.1472	0.5
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0016	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0054	0.0054
Echinococcus granulosus	acetylcholinesterase	0.0523	1	1
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0054	0.0054
Schistosoma mansoni	acetylcholinesterase	0.0088	0.1472	0.1472
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0088	0.1472	0.1472
Loa Loa (eye worm)	hypothetical protein	0.0523	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0088	0.1472	0.1472
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.2088	0.2088
Brugia malayi	Trypsin family protein	0.012	0.2088	0.2088
Toxoplasma gondii	kringle domain-containing protein	0.0021	0.0155	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0088	0.1472	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0054	0.0054
Echinococcus multilocularis	para nitrobenzyl esterase	0.0088	0.1472	0.1472
Onchocerca volvulus		0.012	0.2088	1
Echinococcus multilocularis	Tolloid protein 1	0.0016	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1472	0.1472
Echinococcus granulosus	BC026374 protein S09 family	0.0088	0.1472	0.1472
Onchocerca volvulus		0.0088	0.1472	0.7051
Loa Loa (eye worm)	carboxylesterase	0.0523	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1472	0.1472
Loa Loa (eye worm)	hypothetical protein	0.012	0.2088	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1472	0.1472
Echinococcus multilocularis	acetylcholinesterase	0.0523	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0088	0.1472	0.5
Onchocerca volvulus		0.0088	0.1472	0.7051
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0088	0.1472	0.1472
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0088	0.1472	0.1472
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0054	0.0054
Loa Loa (eye worm)	TK/ROR protein kinase	0.0021	0.0155	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.012	0.2088	0.2088
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.2088	0.2088
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1472	0.1472
Brugia malayi	Carboxylesterase family protein	0.0088	0.1472	0.1472
Echinococcus granulosus	tissue type plasminogen activator	0.0021	0.0155	0.0155
Echinococcus multilocularis	acetylcholinesterase	0.0523	1	1
Loa Loa (eye worm)	hypothetical protein	0.0523	1	1
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0155	0.0155
Echinococcus multilocularis	laminin	0.0016	0.0054	0.0054
Onchocerca volvulus		0.0021	0.0155	0.0745
Brugia malayi	hypothetical protein	0.0088	0.1472	0.1472
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0088	0.1472	0.1472
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0.0155	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.7 nM	Tested for the binding affinity against thrombin	ChEMBL.	No reference
Ki (binding)	= 1.7 nM	Tested for the binding affinity against thrombin	ChEMBL.	No reference
Ki (binding)	= 20 nM	Tested for selectivity against trypsin	ChEMBL.	No reference
Ki (binding)	= 20 nM	Tested for selectivity against trypsin	ChEMBL.	No reference
Ki (binding)	> 6000 nM	Tested for selectivity against Coagulation factor X	ChEMBL.	No reference
Ki (binding)	> 6000 nM	Tested for selectivity against Coagulation factor X	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: CHEMBL353712

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 289061