TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.535 | Formula: C27H27N5O3
H donors: 1 H acceptors: 5 LogP: 3.65 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)N1C2CCC1CC(C2)c1ccnc2n1nc(c2c1cccc(c1)O)c1ccncc1
InChi: 1S/C27H27N5O3/c1-2-35-27(34)31-20-6-7-21(31)15-19(14-20)23-10-13-29-26-24(18-4-3-5-22(33)16-18)25(30-32(23)26)17-8-11-28-12-9-17/h3-5,8-13,16,19-21,33H,2,6-7,14-15H2,1H3
InChiKey: JHJJTKGXMYCBMS-UHFFFAOYSA-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	B-Raf proto-oncogene, serine/threonine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	raf kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Echinococcus granulosus	raf serine:threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Schistosoma japonicum	ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative	Get druggable targets OG5_130459	All targets in OG5_130459
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Echinococcus multilocularis	raf serine:threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Brugia malayi	Raf kinase	Get druggable targets OG5_130459	All targets in OG5_130459

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)	RNA binding protein	0.0062	0.1141	0.1141
Trichomonas vaginalis	glucosylceramidase, putative	0.02	0.6514	0.6483
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0096	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0967	0.0967
Brugia malayi	MH2 domain containing protein	0.0134	0.3925	0.3925
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0096	0.0007
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.2802	0.2802
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0096	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.301	0.301
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0096	1
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0551	0.0466
Echinococcus granulosus	raf serine:threonine protein kinase	0.0262	0.8916	1
Schistosoma mansoni	hypothetical protein	0.0046	0.0484	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0089	0.0089
Echinococcus multilocularis	Niemann Pick C1 protein	0.011	0.301	0.3375
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.3925	0.3925
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0089	0.01
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0089	0.0089
Echinococcus multilocularis	sterol regulatory element binding protein	0.0047	0.0551	0.0618
Brugia malayi	CHE-14 protein	0.0047	0.0551	0.0551
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0148	0.4494	0.4494
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.6115	0.608
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.2802	0.2802
Brugia malayi	Niemann-Pick C1 protein precursor	0.011	0.301	0.301
Echinococcus multilocularis	expressed conserved protein	0.0104	0.2748	0.3083
Onchocerca volvulus	Glucosylceramidase homolog	0.019	0.6115	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.1141	0.128
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.0096	0.0007
Schistosoma mansoni	hypothetical protein	0.0046	0.0484	0.0543
Brugia malayi	beta-lactamase family protein	0.0036	0.0089	0.0089
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.6115	0.608
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.6115	0.608
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.1141	0.1141
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.1141	0.1141
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0096	0.0107
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0089	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.3925	0.3925
Echinococcus granulosus	sterol regulatory element binding protein	0.0047	0.0551	0.0618
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1141	0.128
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.1141	0.128
Schistosoma mansoni	serine/threonine protein kinase	0.0262	0.8916	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.7557	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0089	0.0089
Loa Loa (eye worm)	inositol-1	0.0036	0.0096	0.0096
Schistosoma mansoni	patched 1	0.0047	0.0551	0.0618
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0262	0.8916	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0089	0.01
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0047	0.0551	0.0551
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.1505	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0089	0.0089
Brugia malayi	RNA binding protein	0.0062	0.1141	0.1141
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.6115	0.608
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.2802	0.2802
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0089	0.0089
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0089	0.5
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0096	0.0107
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.0096	1
Echinococcus granulosus	Niemann Pick C1 protein	0.011	0.301	0.3375
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.1141	0.1141
Brugia malayi	TAR-binding protein	0.0062	0.1141	0.1141
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0096	0.0107
Brugia malayi	Raf kinase	0.0253	0.856	0.856
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0089	0.0089
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1141	0.128
Echinococcus multilocularis	protein patched	0.0047	0.0551	0.0618
Schistosoma mansoni	hypothetical protein	0.0046	0.0484	0.0543
Echinococcus multilocularis	protein dispatched 1	0.0054	0.0812	0.0911
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0096	0.0007
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.6115	0.608
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.011	0.301	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1141	0.128
Brugia malayi	Inositol-1	0.0036	0.0096	0.0096
Schistosoma mansoni	hypothetical protein	0.0046	0.0484	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0551	0.0551
Echinococcus granulosus	expressed conserved protein	0.0104	0.2748	0.3083
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0089	0.01
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.6115	0.608
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0096	0.0107
Schistosoma mansoni	hypothetical protein	0.0072	0.1505	0.1688
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0089	0.5
Brugia malayi	beta-lactamase family protein	0.0036	0.0089	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0089	0.0089
Echinococcus multilocularis	Niemann Pick C1 protein	0.0158	0.4858	0.5448
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1141	0.128
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.6115	0.608
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1141	0.128
Trichomonas vaginalis	glucosylceramidase, putative	0.02	0.6514	0.6483
Loa Loa (eye worm)	raf kinase	0.026	0.8866	0.8866
Echinococcus granulosus	Niemann Pick C1 protein	0.0158	0.4858	0.5448
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0089	0.0089
Echinococcus granulosus	Protein patched homolog 1	0.0047	0.0551	0.0618
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0096	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0096	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2802	0.2802
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0096	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0089	0.0089
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0112	0.3076	0.345
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1505	0.1505
Brugia malayi	beta-lactamase	0.0036	0.0089	0.0089
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0089	0.01

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.001 uM	Inhibition of B-Raf	ChEMBL.	19875283

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: CHEMBL571129

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1070910