TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 562.622 | Formula: C31H30N8O3
H donors: 2 H acceptors: 7 LogP: 3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCC[C@@H]1C(=O)O)N1C2CCC1CC(C2)c1ccnc2n1nc(c2c1cccc2c1cn[nH]2)c1ccncc1
InChi: 1S/C31H30N8O3/c40-30(41)26-5-2-14-37(26)31(42)38-20-6-7-21(38)16-19(15-20)25-10-13-33-29-27(22-3-1-4-24-23(22)17-34-35-24)28(36-39(25)29)18-8-11-32-12-9-18/h1,3-4,8-13,17,19-21,26H,2,5-7,14-16H2,(H,34,35)(H,40,41)/t19?,20?,21?,26-/m1/s1
InChiKey: UDKIKURHDLVZDP-WCLRUOPHSA-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)	TKL/RAF/RAF protein 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
Brugia malayi	Raf 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
Loa Loa (eye worm)	raf 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

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	histone acetyltransferase KAT2B	0.0042	0.1184	0.1184
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0566	0.0569
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.4154	0.4176
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.1899	0.1899
Onchocerca volvulus		0.0035	0.0923	0.2158
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0139	0.5066	0.5066
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0942	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3492	0.351
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.2229	0.2257
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0942	0.0947
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.1044	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0942	0.7952
Brugia malayi	MH2 domain containing protein	0.0116	0.4154	0.427
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0566	0.0517
Echinococcus granulosus	GPCR family 2	0.0031	0.0763	0.0763
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0071	0.0072
Echinococcus multilocularis	jun protein	0.0098	0.3433	0.3433
Onchocerca volvulus		0.0027	0.0566	0.1323
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1899	1
Echinococcus multilocularis	lamin	0.0027	0.0566	0.0566
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0942	0.0942
Schistosoma mansoni	hypothetical protein	0.0051	0.1544	0.1037
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.1899	0.1413
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0942	1
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.0923	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0942	0.0947
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0763	0.0724
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0763	0.0763
Schistosoma mansoni	hypothetical protein	0.008	0.2696	0.2258
Schistosoma mansoni	aryl hydrocarbon receptor	0.0048	0.1422	0.0908
Brugia malayi	bZIP transcription factor family protein	0.0098	0.3433	0.3516
Leishmania major	hypothetical protein, conserved	0.0036	0.0942	0.4959
Brugia malayi	beta-lactamase family protein	0.0036	0.0942	0.091
Brugia malayi	intermediate filament protein	0.0027	0.0566	0.0517
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0942	0.0947
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0098	0.3433	0.3433
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.5227	0.5227
Echinococcus granulosus	lamin	0.0027	0.0566	0.0566
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.0923	0.0923
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.1044	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0763	0.0724
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0942	0.0399
Loa Loa (eye worm)	raf kinase	0.026	0.9949	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0942	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0942	0.0947
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0763	0.0763
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.1184	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.1899	0.1413
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0942	0.5
Loa Loa (eye worm)	hypothetical protein	0.0119	0.4276	0.4298
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0942	0.7952
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.4154	0.4176
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0763	0.0763
Loa Loa (eye worm)	hypothetical protein	0.0161	0.5948	0.5979
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0015	0.0015
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0015	0.0015
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.1184	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0763	0.0767
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0942	0.0194
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.1899	0.1899
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0148	0.5453	0.5482
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0942	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0942	0.091
Loa Loa (eye worm)	acetyltransferase	0.0143	0.5227	0.5254
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.3492	0.351
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0942	0.0194
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0012	0	0.5
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0148	0.5449	0.5477
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0942	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0763	0.0763
Onchocerca volvulus	Huntingtin homolog	0.0119	0.4276	1
Echinococcus multilocularis	lamin dm0	0.0027	0.0566	0.0566
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1899	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.871	1
Onchocerca volvulus		0.0036	0.0942	0.2203
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0942	0.0194
Schistosoma mansoni	hypothetical protein	0.0031	0.0763	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0095	0.3325	0.3342
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0763	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0566	0.0569
Echinococcus granulosus	intermediate filament protein	0.0027	0.0566	0.0566
Onchocerca volvulus		0.0036	0.0942	0.2203
Schistosoma mansoni	hypothetical protein	0.0031	0.0763	0.0209
Onchocerca volvulus		0.0036	0.0942	0.2203
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0942	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0546	0.0549
Brugia malayi	hypothetical protein	0.0119	0.4276	0.4397
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0262	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0763	0.0763
Schistosoma mansoni	hypothetical protein	0.0031	0.0763	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2229	0.2241
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0942	0.0947
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0942	0.7952
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0942	0.091
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0015	0.0015
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0942	0.7952
Echinococcus granulosus	jun protein	0.0098	0.3433	0.3433
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.5227	0.5391
Trichomonas vaginalis	esterase, putative	0.0036	0.0942	0.7952
Brugia malayi	hypothetical protein	0.0077	0.2589	0.2632
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0942	0.0194
Schistosoma mansoni	jun-related protein	0.008	0.2696	0.2258
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1899	1
Brugia malayi	PAS domain containing protein	0.0048	0.1422	0.1413
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.1184	0.2533
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0942	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.3492	0.3577
Onchocerca volvulus		0.0077	0.2589	0.6053
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0942	0.0942
Schistosoma mansoni	hypothetical protein	0.0068	0.2229	0.1763
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.1899	0.1233
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.1184	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.5227	0.494
Echinococcus granulosus	lamin dm0	0.0027	0.0566	0.0566
Echinococcus multilocularis	musashi	0.0027	0.0566	0.0566
Schistosoma mansoni	serine/threonine protein kinase	0.0262	1	1
Brugia malayi	hypoxia-induced factor 1	0.0148	0.5449	0.5624
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.1044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0942	0.0947
Brugia malayi	hypothetical protein	0.0161	0.5948	0.6146
Loa Loa (eye worm)	hypothetical protein	0.0119	0.4276	0.4298
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0566	0.0569
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.1899	1
Onchocerca volvulus		0.0027	0.0566	0.1323
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.3492	0.3577
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0098	0.3433	0.3433
Schistosoma mansoni	hypothetical protein	0.0031	0.0763	0.0209
Brugia malayi	beta-lactamase	0.0036	0.0942	0.091
Onchocerca volvulus	Huntingtin homolog	0.0119	0.4276	1
Brugia malayi	Raf kinase	0.0253	0.9634	1
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.1899	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0942	0.7952
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0942	0.0947
Schistosoma mansoni	single-minded	0.0048	0.1422	0.0908
Echinococcus granulosus	single minded 2	0.0035	0.0923	0.0923
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.1184	0.2533

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0021 uM	Inhibition of B-Raf	ChEMBL.	19875283
IC50 (functional)	= 5.94 uM	Antiproliferative activity against human A375 cells expressing b-Raf V600E mutant	ChEMBL.	19875283

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19875283

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: CHEMBL571748

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 1574034