TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 621.446 | Formula: C30H36BN5O9
H donors: 5 H acceptors: 8 LogP: 3.24 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)C[C@@H](B(O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1nccc(c1)[N+](=O)[O-])Cc1ccc(cc1)OC
InChi: 1S/C30H36BN5O9/c1-18(2)27(30(39)34-26(31(40)41)16-20-7-11-23(45-4)12-8-20)35-29(38)25(15-19-5-9-22(44-3)10-6-19)33-28(37)24-17-21(36(42)43)13-14-32-24/h5-14,17-18,25-27,40-41H,15-16H2,1-4H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,27-/m0/s1
InChiKey: CLBWBCJHOAKWDK-QKDODKLFSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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)	AGC/PKN protein kinase	0.0142	0.0855	0.0559
Schistosoma mansoni	serine/threonine protein kinase	0.0142	0.0855	0.0973
Toxoplasma gondii	AGC kinase	0.0142	0.0855	1
Entamoeba histolytica	protein kinase, putative	0.0142	0.0855	0.2329
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0104	0.036	0.0083
Schistosoma mansoni	serine/threonine protein kinase	0.0497	0.5418	0.9178
Schistosoma mansoni	serine/threonine kinase	0.0142	0.0855	0.0973
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0142	0.0855	0.0559
Echinococcus granulosus	unc 13 munc13	0.0113	0.0478	0.0813
Brugia malayi	Hr1 repeat family protein	0.0142	0.0855	0.0973
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0142	0.0855	0.1455
Echinococcus multilocularis	serine threonine protein kinase	0.0397	0.4128	0.6859
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0142	0.0855	0.0973
Echinococcus granulosus	protein kinase c epsilon type	0.0533	0.5875	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0142	0.0855	0.0559
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0533	0.5875	0.5741
Loa Loa (eye worm)	hypothetical protein	0.0711	0.8169	0.811
Brugia malayi	Protein kinase c protein 2	0.0358	0.3633	0.5969
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0142	0.0855	0.1455
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Echinococcus granulosus	NDR protein kinase	0.0142	0.0855	0.1455
Echinococcus granulosus	serine:threonine protein kinase N2	0.0142	0.0855	0.1455
Echinococcus granulosus	raf serine:threonine protein kinase	0.0145	0.089	0.1515
Brugia malayi	Protein kinase domain containing protein	0.0142	0.0855	0.0973
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0128	0.0667	0.1136
Schistosoma mansoni	atypical protein kinase C	0.0243	0.2145	0.3292
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0128	0.0667	0.0635
Echinococcus granulosus	Diacylglycerol kinase theta	0.01	0.0314	0.0534
Brugia malayi	Protein kinase domain containing protein	0.0142	0.0855	0.0973
Brugia malayi	p70 ribosomal S6 kinase beta	0.0142	0.0855	0.0973
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Brugia malayi	Variant SH3 domain containing protein	0.0128	0.0667	0.0635
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0142	0.0855	0.0973
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0497	0.5418	0.9178
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0145	0.089	0.1036
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0104	0.036	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0478	0.0169
Schistosoma mansoni	vav2	0.0128	0.0667	0.0635
Schistosoma mansoni	serine/threonine protein kinase	0.0142	0.0855	0.0973
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.036	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0242	0.2134	0.1879
Brugia malayi	RhoGAP domain containing protein	0.0128	0.0667	0.0635
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0142	0.0855	0.0559
Entamoeba histolytica	protein kinase, putative	0.0142	0.0855	0.2329
Loa Loa (eye worm)	hypothetical protein	0.0711	0.8169	0.811
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0104	0.036	0.0048
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0142	0.0855	0.0973
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0142	0.0855	0.0559
Schistosoma mansoni	serine/threonine protein kinase	0.0142	0.0855	0.0973
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.036	0.0083
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0142	0.0855	0.0973
Echinococcus granulosus	N chimaerin	0.0128	0.0667	0.1136
Echinococcus granulosus	protein kinase c iota type	0.0243	0.2145	0.365
Echinococcus granulosus	Protein kinase C brain isozyme	0.0497	0.5418	0.9222
Echinococcus multilocularis	N chimaerin	0.0128	0.0667	0.0635
Schistosoma mansoni	serine/threonine protein kinase	0.0142	0.0855	0.0973
Echinococcus granulosus	myotubularin protein 13	0.01	0.0314	0.0534
Schistosoma mansoni	unc-13 (munc13)	0.0113	0.0478	0.0295
Echinococcus multilocularis	protein kinase c epsilon type	0.0533	0.5875	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.042	0.4422	0.7386
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0142	0.0855	0.0973
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0113	0.0478	0.0295
Echinococcus granulosus	serine:threonine protein kinase N2	0.0281	0.2637	0.4488
Schistosoma mansoni	protein kinase C	0.0113	0.0478	0.0295
Echinococcus granulosus	protein kinase c eta type	0.01	0.0314	0.0534
Entamoeba histolytica	protein kinase, putative	0.0142	0.0855	0.2329
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Loa Loa (eye worm)	hypothetical protein	0.0811	0.9459	0.9441
Brugia malayi	C1-like domain containing protein	0.0104	0.036	0.0083
Schistosoma mansoni	serine/threonine protein kinase	0.0533	0.5875	1
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0113	0.0478	0.0813
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Loa Loa (eye worm)	hypothetical protein	0.0711	0.8169	0.811
Onchocerca volvulus		0.0113	0.0478	0.0209
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Echinococcus multilocularis	unc 13 (munc13)	0.0113	0.0478	0.0295
Brugia malayi	protein kinase C II.	0.0533	0.5875	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0258	0.2344	0.2096
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0142	0.0855	0.0559
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0128	0.0667	0.0365
Schistosoma mansoni	serine/threonine protein kinase	0.0145	0.089	0.1036
Brugia malayi	protein kinase C3,putative	0.0104	0.036	0.0083
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0242	0.2134	0.3272
Schistosoma mansoni	unc-13 (munc13)	0.0113	0.0478	0.0295
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0142	0.0855	0.1455
Brugia malayi	Protein kinase domain containing protein	0.0142	0.0855	0.0973
Onchocerca volvulus		0.0711	0.8169	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0104	0.036	0.0048
Brugia malayi	Protein kinase domain containing protein	0.0104	0.036	0.0083
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0142	0.0855	0.5
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0104	0.036	0.0083
Echinococcus granulosus	RNA directed DNA polymerase	0.0242	0.2134	0.3632
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0281	0.2637	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0128	0.0667	0.0635
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0128	0.0667	0.0635
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0142	0.0855	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0342	0.3423	0.321
Schistosoma mansoni	protein kinase C mu	0.0104	0.036	0.0083
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Echinococcus granulosus	protein kinase C gamma type	0.0397	0.4128	0.7027
Echinococcus multilocularis	RNA directed DNA polymerase	0.0242	0.2134	0.3272
Echinococcus multilocularis	protein kinase c iota type	0.0243	0.2145	0.3292
Trichomonas vaginalis	AGC family protein kinase	0.0142	0.0855	1
Echinococcus granulosus	Rac GTPase activating protein 1	0.01	0.0314	0.0534
Schistosoma mansoni	serine/threonine protein kinase	0.0497	0.5418	0.9178
Entamoeba histolytica	protein kinase, putative	0.0142	0.0855	0.2329

Activities

No activities found for this compound.

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: CHEMBL1256231

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 1253529