TDR Targets

Basic information

Technical information

TDR Targets ID: 1291018
Name: 2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10- tetrahydro-6aH-pyrido[2,1-c]quinoxalin-5-yl]- N-(phenylmethyl)acetamide
MW: 446.541 | Formula: C26H30N4O3
H donors: 1 H acceptors: 3 LogP: 2.88 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CN1C(=O)C2CCCCN2c2c1cc(cc2)C(=O)N1CCCC1)NCc1ccccc1
InChi: 1S/C26H30N4O3/c31-24(27-17-19-8-2-1-3-9-19)18-30-23-16-20(25(32)28-13-6-7-14-28)11-12-21(23)29-15-5-4-10-22(29)26(30)33/h1-3,8-9,11-12,16,22H,4-7,10,13-15,17-18H2,(H,27,31)
InChiKey: OPYSPLQJKVUORQ-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-[6-oxo-3-(oxo-1-pyrrolidinylmethyl)-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c]quinoxalin-5-yl]-N-(phenylmethyl)acetamide
N-(benzyl)-2-[6-keto-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c]quinoxalin-5-yl]acetamide
2-(6-oxo-3-pyrrolidin-1-ylcarbonyl-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c]quinoxalin-5-yl)-N-(phenylmethyl)ethanamide
G673-0503
NCGC00132765-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038

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)	hypothetical protein	0.0047	0.0465	0.0649
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0047	0.0465	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1539	0.2602
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0911	1
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0083	0.0916
Schistosoma mansoni	hypothetical protein	0.0047	0.0465	0.0361
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0366	0.4022
Echinococcus multilocularis	chromobox protein 1	0.007	0.0911	0.0812
Loa Loa (eye worm)	hypothetical protein	0.015	0.2465	0.4285
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.2269	0.2185
Schistosoma mansoni	hypothetical protein	0.0036	0.0248	0.0142
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.014	0.2269	0.393
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.2269	0.2185
Entamoeba histolytica	hypothetical protein	0.0036	0.0248	0.8162
Toxoplasma gondii	SWI2/SNF2-containing protein	0.004	0.0317	0.3449
Echinococcus multilocularis	tumor protein p63	0.0408	0.7499	0.7472
Mycobacterium leprae	PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC	0.0281	0.5012	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0047	0.0465	0.0361
Brugia malayi	RNA, U transporter 1	0.0083	0.1156	0.4447
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.014	0.2269	0.917
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.015	0.2465	0.4285
Loa Loa (eye worm)	hypothetical protein	0.005	0.0508	0.0727
Entamoeba histolytica	hypothetical protein	0.0036	0.0248	0.8162
Brugia malayi	hypothetical protein	0.0032	0.0164	0.0241
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.2269	0.2185
Brugia malayi	hypothetical protein	0.005	0.0508	0.1697
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0508	0.0816
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0062
Giardia lamblia	DNA topoisomerase III	0.0039	0.0304	0.5
Entamoeba histolytica	DNA topoisomerase III, putative	0.0039	0.0304	1
Trypanosoma brucei	DNA topoisomerase III, putative	0.0039	0.0304	0.4917
Echinococcus multilocularis	rho GTPase activating protein 20	0.0039	0.0304	0.0199
Echinococcus granulosus	chromobox protein 1	0.007	0.0911	0.0812
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0047	0.0465	0.0361
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0281	0.5012	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0047	0.0465	0.1515
Toxoplasma gondii	LsmAD domain-containing protein	0.005	0.0508	0.6575
Brugia malayi	Calcitonin receptor-like protein seb-1	0.015	0.2465	1
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0281	0.5012	1
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0281	0.5012	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0308	0.3381
Trypanosoma brucei	PAB1-binding protein , putative	0.005	0.0508	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0704	0.1085
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0083	0.0916
Leishmania major	hypothetical protein, conserved	0.005	0.0508	0.4689
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.0911	0.146
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0047	0.0465	0.0361
Leishmania major	DNA topoisomerase 1A	0.0039	0.0304	0.281
Echinococcus multilocularis	chromobox protein 1	0.007	0.0911	0.0812
Brugia malayi	chromobox protein homolog 3	0.0039	0.0308	0.085
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0308	0.0364
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0039	0.0304	0.5994
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.006	0.0716	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.015	0.2465	1
Schistosoma mansoni	chromobox protein	0.007	0.0911	0.0812
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.2269	0.2185
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0311	0.5608	1
Leishmania major	DNA topoisomerase III, putative	0.0079	0.1083	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.2269	0.2185
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0047	0.0465	0.0649
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0039	0.0304	0.3341
Trypanosoma brucei	DNA topoisomerase IA, putative	0.0039	0.0304	0.4917
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0508	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.189	0.324
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0366	0.3992
Echinococcus granulosus	tumor protein p63	0.0408	0.7499	0.7472
Schistosoma mansoni	hypothetical protein	0.0103	0.1539	0.1447
Treponema pallidum	hypothetical protein	0.0281	0.5012	1
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0039	0.0304	0.5994
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0508	0.0816
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0911	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0308	0.3381
Echinococcus granulosus	GPCR family 2	0.0047	0.0465	0.0361
Echinococcus granulosus	chromobox protein 1	0.007	0.0911	0.0812
Schistosoma mansoni	hypothetical protein	0.0047	0.0465	0.0361
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.2269	0.2185
Brugia malayi	Latrophilin receptor protein 2	0.0047	0.0465	0.1515
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0248	0.0142
Chlamydia trachomatis	DNA topoisomerase I	0.0079	0.1083	0.5
Plasmodium falciparum	DNA topoisomerase 3, putative	0.0039	0.0304	0.0401
Brugia malayi	MH2 domain containing protein	0.012	0.189	0.756
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.189	0.324
Onchocerca volvulus		0.006	0.0704	1
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.0039	0.0304	0.5994
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.2269	0.2185
Plasmodium vivax	DNA topoisomerase 3, putative	0.0039	0.0304	0.0401
Entamoeba histolytica	hypothetical protein	0.0036	0.0248	0.8162
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0308	0.2954
Echinococcus granulosus	DNA topoisomerase 3 alpha	0.0039	0.0304	0.0199
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0366	0.4022
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.0508	0.0816
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0508	1
Schistosoma mansoni	hypothetical protein	0.0047	0.0465	0.0361
Brugia malayi	hypothetical protein	0.0036	0.0248	0.0597
Echinococcus granulosus	snurportin 1	0.0311	0.5608	0.556
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0079	0.1083	0.0986
Entamoeba histolytica	hypothetical protein	0.0036	0.0248	0.8162
Schistosoma mansoni	hypothetical protein	0.0311	0.5608	0.556
Brugia malayi	DNA topoisomerase III	0.0039	0.0304	0.0835
Loa Loa (eye worm)	DNA topoisomerase III	0.0039	0.0304	0.0358
Echinococcus multilocularis	GPCR, family 2	0.0047	0.0465	0.0361
Schistosoma mansoni	chromobox protein	0.007	0.0911	0.0812
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0281	0.5012	0.5
Echinococcus multilocularis	snurportin 1	0.0311	0.5608	0.556
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0248	0.0142
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.1539	0.6073
Wolbachia endosymbiont of Brugia malayi	topoisomerase IA, TopA	0.0079	0.1083	0.5
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0039	0.0304	0.3341
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0248	0.0142
Schistosoma mansoni	hypothetical protein	0.0047	0.0465	0.0361
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.0039	0.0304	0.5994
Toxoplasma gondii	DNA topoisomerase family protein	0.0039	0.0304	0.3233
Brugia malayi	Heterochromatin protein 1	0.007	0.0911	0.3407
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0704	0.0603

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.01 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	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: CHEMBL1404304

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 1291018