TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 325.362 | Formula: C18H19N3O3
H donors: 2 H acceptors: 3 LogP: 2.31 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)Oc1cc(C)c(c(c1)C)/C=C/c1cncc(c1)C(=O)N
InChi: 1S/C18H19N3O3/c1-11-6-15(24-18(23)20-3)7-12(2)16(11)5-4-13-8-14(17(19)22)10-21-9-13/h4-10H,1-3H3,(H2,19,22)(H,20,23)/b5-4+
InChiKey: ORPOBPJCWJSEOF-SNAWJCMRSA-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	Raf-1 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
Brugia malayi	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)	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
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	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
Schistosoma japonicum	ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative	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	N chimaerin	0.0009	0.0021	0.0016
Brugia malayi	RhoGAP domain containing protein	0.0009	0.0021	0.0016
Brugia malayi	Raf kinase	0.0253	0.1024	0.102
Schistosoma mansoni	protein kinase C	0.0009	0.0021	0.0021
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0141	0.0564	0.5
Treponema pallidum	fructose-bisphosphate aldolase	0.0289	0.1172	0.5
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.2431	1	1
Echinococcus granulosus	protein kinase c eta type	0.0009	0.0021	0.0016
Schistosoma mansoni	diacylglycerol kinase theta	0.0009	0.0021	0.0021
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0289	0.1172	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0141	0.0564	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0157	0.0136
Brugia malayi	Ras association domain family 1 isoform A	0.0009	0.0021	0.0016
Echinococcus granulosus	protein kinase c epsilon type	0.0009	0.0021	0.0016
Echinococcus granulosus	myotubularin protein 13	0.0009	0.0021	0.0016
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0012	0.0008
Brugia malayi	Protein kinase domain containing protein	0.0009	0.0021	0.0016
Brugia malayi	protein kinase C3,putative	0.0009	0.0021	0.0016
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.0573	0.0569
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0009	0.0021	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0009	0.0021	0.0021
Schistosoma mansoni	serine/threonine protein kinase	0.0262	0.1061	0.1061
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0009	0.0021	0.0021
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0021	0.0021
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0009	0.0021	0.0016
Brugia malayi	C1-like domain containing protein	0.0009	0.0021	0.0016
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0009	0.0021	0.0016
Echinococcus multilocularis	protein kinase c eta type	0.0009	0.0021	0.0016
Echinococcus granulosus	Diacylglycerol kinase theta	0.0009	0.0021	0.0016
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0009	0.0021	0.0016
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0009	0.0021	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Echinococcus granulosus	raf serine:threonine protein kinase	0.0262	0.1061	0.1057
Echinococcus granulosus	Protein kinase C brain isozyme	0.0009	0.0021	0.0016
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0009	0.0021	0.0016
Schistosoma mansoni	zinc finger protein	0.0005	0.0004	0.0004
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0009	0.0021	0.0016
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.1172	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.0573	0.0569
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.2431	1	1
Echinococcus granulosus	protein kinase c iota type	0.0009	0.0021	0.0016
Loa Loa (eye worm)	acetyltransferase	0.0143	0.0573	0.0569
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0219	0.0199
Schistosoma mansoni	hypothetical protein	0.0404	0.1647	0.1647
Brugia malayi	Protein kinase c protein 2	0.0009	0.0021	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Brugia malayi	diacylglycerol kinase	0.0009	0.0021	0.0016
Schistosoma mansoni	hypothetical protein	0.0009	0.0021	0.0021
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.01	0.0096
Echinococcus multilocularis	protein kinase c iota type	0.0009	0.0021	0.0016
Echinococcus multilocularis	unc 13 (munc13)	0.0009	0.0021	0.0016
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0021	0.0021
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.2431	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.0231	0.0231
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.1172	1
Echinococcus multilocularis	dnaJ subfamily B	0.0404	0.1647	0.1643
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0019	0.0015
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0009	0.0021	0.0016
Leishmania major		0.2431	1	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0012	0.0008
Echinococcus granulosus	cpg binding protein	0.003	0.0107	0.0102
Schistosoma mansoni	cpg binding protein	0.003	0.0107	0.0107
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.1172	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.1172	1
Brugia malayi	protein kinase C II.	0.0009	0.0021	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0262	0.1061	0.1057
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0904	0.3708	0.3695
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0148	0.0594	0.059
Schistosoma mansoni	atypical protein kinase C	0.0009	0.0021	0.0021
Brugia malayi	RhoGAP domain containing protein	0.0009	0.0021	0.0016
Brugia malayi	RhoGEF domain containing protein	0.0009	0.0021	0.0016
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0019	0.0015
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0009	0.0021	0.0016
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0009	0.0021	0.0016
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0009	0.0021	0.0016
Brugia malayi	Pleckstrin Homology Domain	0.0009	0.0021	0.0016
Schistosoma mansoni	bromodomain containing protein	0.0005	0.0004	0.0004
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0012	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Schistosoma mansoni	diacylglycerol kinase theta	0.0009	0.0021	0.0021
Schistosoma mansoni	protein kinase C mu	0.0009	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Echinococcus multilocularis	cpg binding protein	0.003	0.0107	0.0102
Onchocerca volvulus		0.0028	0.01	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0012	0.0012
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0019	0.0015
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0139	0.0556	0.0552
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Schistosoma mansoni	unc-13 (munc13)	0.0009	0.0021	0.0021
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.0573	0.0573
Toxoplasma gondii	fructose-bisphospatase I	0.0904	0.3708	0.3695
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.2431	1	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0157	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0021	0.0021
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0021	0.0016
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0009	0.0021	0.0016
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0019	0.0015
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0157	1
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0021	0.0021
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0157	0.1264
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0009	0.0021	0.0016
Schistosoma mansoni	bromodomain containing protein	0.0005	0.0004	0.0004
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0021	0.0016
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.2431	1	1
Echinococcus granulosus	Rac GTPase activating protein 1	0.0009	0.0021	0.0016
Loa Loa (eye worm)	raf kinase	0.026	0.1056	0.1052
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0142	0.1054
Schistosoma mansoni	cpg binding protein	0.003	0.0107	0.0107
Schistosoma mansoni	rac gtpase activating protein	0.0009	0.0021	0.0021
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0157	0.1264
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.1172	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.1172	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0141	0.0564	0.5
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0009	0.0021	0.0016
Echinococcus multilocularis	N chimaerin	0.0009	0.0021	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Toxoplasma gondii	fructose-bisphospatase II	0.2431	1	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0289	0.1172	1
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0009	0.0021	0.0016
Echinococcus granulosus	unc 13 munc13	0.0009	0.0021	0.0016
Brugia malayi	diacylglycerol kinase	0.0009	0.0021	0.0016
Echinococcus granulosus	dnaJ subfamily B	0.0404	0.1647	0.1643
Schistosoma mansoni	protein kinase C mu	0.0009	0.0021	0.0021
Brugia malayi	CXXC zinc finger family protein	0.0028	0.01	0.0096
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.2431	1	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0009	0.0021	0.0016
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0142	0.5
Schistosoma mansoni	cpg binding protein	0.0028	0.01	0.01
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0289	0.1172	1
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.2431	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.1172	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0021	0.0016
Echinococcus multilocularis	myotubularin protein 13	0.0009	0.0021	0.0016
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0157	0.0152
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0009	0.0021	0.0016
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0012	0.0008
Schistosoma mansoni	unc-13 (munc13)	0.0009	0.0021	0.0021
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.1172	1
Schistosoma mansoni	vav2	0.0009	0.0021	0.0021

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibition of JNK3	ChEMBL.	16890436
Activity (binding)		Inhibition of p38	ChEMBL.	16890436
Activity (binding)	0	Inhibition of JNK3	ChEMBL.	16890436
Activity (binding)	0	Inhibition of p38	ChEMBL.	16890436
IC50 (binding)	= 7 nM	Inhibition of Raf1 kinase (unknown origin)	ChEMBL.	18346893
IC50 (binding)	= 7 nM	Inhibition of Raf1 kinase (unknown origin)	ChEMBL.	18346893
Log IC50 (binding)	= 8.1	Inhibition of c-RAF1/MEK1/ERK2 signalling pathway by SPA	ChEMBL.	16890436

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: CHEMBL219870

Bibliographic References

2 literature references were 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 410295