TDR Targets

Basic information

Technical information

TDR Targets ID: 1499882
Name: 2-(5-keto-8-methyl-pyrido[2,3-b][1,5]benzoxaz epin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propy l]acetamide
MW: 451.561 | Formula: C25H33N5O3
H donors: 1 H acceptors: 3 LogP: 2.62 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCN1CCN(CC1)CCCNC(=O)CN1c2cc(C)ccc2Oc2c(C1=O)cccn2
InChi: 1S/C25H33N5O3/c1-3-11-28-13-15-29(16-14-28)12-5-10-26-23(31)18-30-21-17-19(2)7-8-22(21)33-24-20(25(30)32)6-4-9-27-24/h4,6-9,17H,3,5,10-16,18H2,1-2H3,(H,26,31)
InChiKey: CCUXVYSODXSEMO-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

2-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
2-(8-methyl-5-oxo-pyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
2-(8-methyl-5-oxo-6-pyrido[2,3-b][1,5]benzoxazepinyl)-N-[3-(4-propyl-1-piperazinyl)propyl]acetamide
2-(8-methyl-5-oxo-pyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2353	0.6079	1
Onchocerca volvulus		0.0169	0.0369	0.5302
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0279	0.0279
Loa Loa (eye worm)	hypothetical protein	0.3854	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0763	0.1923	0.3045
Brugia malayi	Pre-SET motif family protein	0.0251	0.0586	0.0586
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0169	0.0369	1
Plasmodium vivax	subtilisin-like protease 1	0.0169	0.0369	1
Brugia malayi	celfurPC protein	0.3091	0.8006	0.8006
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0763	0.1923	0.3045
Brugia malayi	Pre-SET motif family protein	0.0036	0.0023	0.0023
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0023	0.0023
Toxoplasma gondii	subtilisin SUB9	0.0169	0.0369	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0023	0.0029
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.002	0.002
Onchocerca volvulus		0.0053	0.0068	0.0685
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0169	0.0369	0.0461
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0932	0.2364	0.3782
Toxoplasma gondii	subtilisin SUB10	0.0169	0.0369	1
Toxoplasma gondii	subtilisin SUB6	0.0169	0.0369	1
Plasmodium vivax	SET domain protein, putative	0.0036	0.0023	0.0624
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Schistosoma mansoni	protein kinase	0.0134	0.0279	0.0279
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.2353	0.6079	0.6079
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Toxoplasma gondii	subtilisin SUB11	0.0169	0.0369	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0169	0.0369	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0023	0.0029
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0169	0.0369	1
Leishmania major	subtilisin-like serine peptidase	0.0169	0.0369	1
Echinococcus multilocularis	protein will die slowly	0.0067	0.0103	0.0129
Plasmodium falciparum	subtilisin-like protease 3	0.0169	0.0369	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2353	0.6079	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Schistosoma mansoni	hypothetical protein	0.0067	0.0103	0.0103
Brugia malayi	Furin-like cysteine rich region family protein	0.0197	0.0443	0.0443
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0169	0.0369	0.0369
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0169	0.0369	0.5
Toxoplasma gondii	subtilisin SUB8	0.0169	0.0369	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Echinococcus granulosus	neuroendocrine convertase 2	0.2432	0.6285	0.6285
Loa Loa (eye worm)	proprotein convertase 2	0.0932	0.2364	0.2364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Loa Loa (eye worm)	endoprotease bli-4	0.3854	1	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0222	0.051	0.051
Toxoplasma gondii	subtilisin SUB7	0.0169	0.0369	1
Trichomonas vaginalis	conserved hypothetical protein	0.0169	0.0369	0.0445
Toxoplasma gondii	subtilisin SUB4	0.0169	0.0369	1
Trichomonas vaginalis	conserved hypothetical protein	0.0169	0.0369	0.0445
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	conserved hypothetical protein	0.0169	0.0369	0.0445
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.2353	0.6079	0.7593
Schistosoma mansoni	tyrosine kinase	0.0197	0.0443	0.0443
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0023	0.0023
Plasmodium falciparum	subtilisin-like protease 1	0.0169	0.0369	1
Mycobacterium leprae	Possible secreted protease	0.0169	0.0369	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0023	0.0023
Plasmodium falciparum	subtilisin-like protease 2	0.0169	0.0369	1
Plasmodium vivax	subtilisin-like protease 2, putative	0.0169	0.0369	1
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0169	0.0369	1
Echinococcus granulosus	membrane bound transcription factor site 1	0.0169	0.0369	0.0369
Brugia malayi	SWIRM domain containing protein	0.0145	0.0309	0.0309
Onchocerca volvulus		0.0286	0.0676	1
Brugia malayi	Subtilase family protein	0.0169	0.0369	0.0369
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0134	0.0279	0.0279
Schistosoma mansoni	furin-1 (S08 family)	0.1669	0.4291	0.4291
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0369	0.0369
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0197	0.0443	0.0443
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1222	0.3123	0.3123
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0169	0.0369	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0023	0.0023
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0169	0.0369	1
Brugia malayi	Will die slowly protein	0.0067	0.0103	0.0103
Toxoplasma gondii	subtilisin SUB1	0.0169	0.0369	1
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0169	0.0369	1
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0134	0.0279	0.0349
Echinococcus granulosus	protein will die slowly	0.0067	0.0103	0.0103
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0932	0.2364	0.3782
Echinococcus multilocularis	membrane bound transcription factor site 1	0.0169	0.0369	0.0461
Echinococcus multilocularis	Furin 1	0.0932	0.2364	0.2952
Loa Loa (eye worm)	subtilase	0.0169	0.0369	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0279	0.0279
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0932	0.2364	0.3782
Trypanosoma cruzi	subtilisin peptidase	0.0169	0.0369	1
Loa Loa (eye worm)	hypothetical protein	0.1501	0.385	0.385
Loa Loa (eye worm)	hypothetical protein	0.0039	0.003	0.003
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0023	0.0023
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0309	0.0309
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0763	0.1923	0.3045
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0932	0.2364	0.2364
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0169	0.0369	1
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0118	0.0237	0.0237
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0023	0.0624
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0169	0.0369	0.0369
Trichomonas vaginalis	conserved hypothetical protein	0.0169	0.0369	0.0445
Schistosoma mansoni	hypothetical protein	0.0763	0.1923	0.1923
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0134	0.0279	0.0279
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0027	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Schistosoma mansoni	protein kinase	0.0134	0.0279	0.0279
Toxoplasma gondii	subtilisin SUB12	0.0169	0.0369	1
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Echinococcus granulosus	epidermal growth factor receptor	0.0197	0.0443	0.0443
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Brugia malayi	neuroendocrine convertase 1 precursor	0.2432	0.6285	0.6285
Giardia lamblia	High cysteine membrane protein Group 2	0.1422	0.3644	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0197	0.0443	0.0553
Toxoplasma gondii	subtilisin SUB5	0.0169	0.0369	1
Onchocerca volvulus		0.0067	0.0103	0.1231
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0134	0.0279	0.0349
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0169	0.0369	0.0369
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase subunit type II alpha	0.0118	0.0237	0.0237
Loa Loa (eye worm)	WD40 repeat protein	0.0067	0.0103	0.0103
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0169	0.0369	1
Trichomonas vaginalis	hypothetical protein	0.0763	0.1923	0.3045
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0169	0.0369	0.0369
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0932	0.2364	0.3782
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0169	0.0369	0.0369
Echinococcus multilocularis		0.3091	0.8006	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.0676	0.0959
Echinococcus granulosus	furin	0.3854	1	1
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.3854	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0023	0.0023
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.0586	0.0586
Onchocerca volvulus		0.0145	0.0309	0.4372
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0169	0.0369	0.0369
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0169	0.0369	0.0369
Echinococcus multilocularis	neuroendocrine convertase 2	0.2432	0.6285	0.785
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Plasmodium vivax	subtilisin-like serine protease, putative	0.0169	0.0369	1
Schistosoma mansoni	protein kinase	0.0134	0.0279	0.0279
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0932	0.2364	0.3782
Trichomonas vaginalis	conserved hypothetical protein	0.0169	0.0369	0.0445
Brugia malayi	amine oxidase, flavin-containing family protein	0.0039	0.003	0.003
Trichomonas vaginalis	conserved hypothetical protein	0.0763	0.1923	0.3045
Brugia malayi	proprotein convertase 2	0.2432	0.6285	0.6285
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0169	0.0369	1
Trypanosoma brucei	subtilisin peptidase	0.0169	0.0369	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0932	0.2364	0.3782
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0169	0.0369	1
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0169	0.0369	1
Echinococcus granulosus	Furin 1	0.0932	0.2364	0.2364
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0134	0.0279	0.0279
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0169	0.0369	0.0445
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.2488	0.3108
Toxoplasma gondii	subtilisin SUB2	0.0169	0.0369	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.2387 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	8.1961 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1713605

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 1499882