TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.456 | Formula: C20H25N7O5
H donors: 2 H acceptors: 6 LogP: -2.1 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCn1c(=O)[nH]c(=O)c2c1CCOC2)NCC(=O)N1CCN(CC1)c1ncccn1
InChi: 1S/C20H25N7O5/c28-16(2-6-27-15-3-11-32-13-14(15)18(30)24-20(27)31)23-12-17(29)25-7-9-26(10-8-25)19-21-4-1-5-22-19/h1,4-5H,2-3,6-13H2,(H,23,28)(H,24,30,31)
InChiKey: FVWJWNKUEGYAGT-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	poly (ADP-ribose) polymerase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	poly [ADP-ribose] polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_128423	All targets in OG5_128423
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Trypanosoma brucei gambiense	poly(ADP-ribose) polymerase, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Schistosoma mansoni	poly [ADP-ribose] polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus granulosus	poly (ADP ribose) polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Schistosoma japonicum	Poly [ADP-ribose] polymerase 2, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Trypanosoma brucei	poly(adp-ribose) polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Schistosoma japonicum	Poly [ADP-ribose] polymerase 2-A, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128423	All targets in OG5_128423
Schistosoma mansoni	poly [ADP-ribose] polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	Get druggable targets OG5_128423	All targets in OG5_128423
Brugia malayi	WGR domain containing protein	Get druggable targets OG5_128423	All targets in OG5_128423
Trypanosoma congolense	poly(ADP-ribose) polymerase, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus granulosus	WGR domain containing protein	Get druggable targets OG5_128423	All targets in OG5_128423
Schistosoma japonicum	Poly [ADP-ribose] polymerase 1, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Schistosoma japonicum	Poly [ADP-ribose] polymerase 2, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus granulosus	poly (ADP ribose) polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus granulosus	poly ADP ribose polymerase 1	Get druggable targets OG5_128423	All targets in OG5_128423
Schistosoma japonicum	Poly [ADP-ribose] polymerase 1, putative	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus granulosus	poly (ADP ribose) polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Brugia malayi	WGR domain containing protein	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus granulosus	poly adp ribose polymerase 2	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus multilocularis	poly (ADP ribose) polymerase	Get druggable targets OG5_128423	All targets in OG5_128423
Neospora caninum	hypothetical protein	Get druggable targets OG5_128423	All targets in OG5_128423
Schistosoma japonicum	ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	Get druggable targets OG5_128423	All targets in OG5_128423
Echinococcus multilocularis	poly (adp ribose) polymerase 2	Get druggable targets OG5_128423	All targets in OG5_128423
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128423	All targets in OG5_128423

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	0.0023	0.0008	0.0512
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0028	0.2096
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0052	0.0025
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.009	0.0211
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.0092	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0007	0.0462
Schistosoma mansoni	patched 1	0.0041	0.0028	0.0002
Leishmania major	hypothetical protein, conserved	0.0025	0.001	0.0002
Leishmania major	dihydroorotate dehydrogenase	0.897	1	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.3503	0.3894	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0008	0.0008
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.001	0.0002
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.3503	0.3894	1
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0095	0.0089	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0097	0.009	0.6897
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0002	0.0001
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0052	0.3898
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.897	1	0.5
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.897	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.001	0.0002
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0008	0.0007
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.0068	0.0059	0.4447
Brugia malayi	CHE-14 protein	0.0041	0.0028	0.0028
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.897	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0008	0.0007
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.001	0.0008
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0028	0.0042
Echinococcus multilocularis	protein patched	0.0041	0.0028	0.0005
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.897	1	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.009	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0089	0.6796
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.3503	0.3894	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.3503	0.3894	0.3889
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0025	0.001	0.064
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.897	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0052	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0039	0.2908
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0002	0.5
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0174	0.0176	0.015
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0008	0.0008
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0052	0.0052
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.001	0.0008
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.3503	0.3894	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0008	0.0001
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.3503	0.3894	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0036	0.001
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0082	0.0074	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0028	0.2096
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0052	0.3898
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0008	0.0001
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.3503	0.3894	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.3503	0.3894	1
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.018	0.0184	0.0174
Brugia malayi	WGR domain containing protein	0.0174	0.0176	0.0176
Brugia malayi	Zinc finger, C2H2 type family protein	0.3503	0.3894	0.3894
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0008	0.0007
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.009	0.02
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.897	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0008	0.0008
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0052	0.0025
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0052	0.0064
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0095	0.0089	0.0062
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0052	0.0025
Plasmodium falciparum	dihydroorotate dehydrogenase	0.897	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0008	0.0512
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0054	0.0042	0.0078
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.001	0.0002
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.0136	0.0283
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0008	0.0008
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.0174	0.0176	0.0386
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.3503	0.3894	1
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0095	0.0089	0.0081
Brugia malayi	RNA binding protein	0.0062	0.0052	0.0052
Echinococcus granulosus	WGR domain containing protein	0.0054	0.0042	0.0078
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0095	0.0089	0.016
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.897	1	1
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.897	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0036	0.001
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0036	0.0025
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.3503	0.3894	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.897	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0052	0.3898
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0036	0.0062
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0036	0.001
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0008	0.0007
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.3503	0.3894	1
Echinococcus granulosus	poly ADP ribose polymerase 1	0.0174	0.0176	0.0422
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0036	0.0036
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0008	0.0007
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0036	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0132	0.013	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0036	0.2707
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0036	0.0062
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0052	0.0101
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.0136	0.0319
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0095	0.0089	0.0081
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0008	0.0007
Schistosoma mansoni	dihydroorotate dehydrogenase	0.897	1	1
Brugia malayi	hypothetical protein	0.0025	0.001	0.001
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.0174	0.0176	0.0432
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0035	0.0021
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0052	0.0025
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0795	0.087	0.218
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0008	0.0001
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0008	0.0007
Entamoeba histolytica	hypothetical protein	0.0027	0.0012	0.0011
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.897	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0028	0.0005
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.009	0.009
Brugia malayi	WGR domain containing protein	0.0095	0.0089	0.0089
Brugia malayi	TAR-binding protein	0.0062	0.0052	0.0052
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0008	0.0007
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.001	0.0008
Onchocerca volvulus		0.0023	0.0008	1
Echinococcus granulosus	poly adp ribose polymerase 2	0.0095	0.0089	0.0197
Echinococcus granulosus	expressed conserved protein	0.0091	0.0083	0.0183
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0028	0.0042
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0083	0.0147
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.897	1	1
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.3503	0.3894	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0008	0.0512

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 800 nM	Inhibitory activity against human recombinant PARP-1	ChEMBL.	12372530
IC50 (binding)	= 800 nM	Inhibitory activity against human recombinant PARP-1	ChEMBL.	12372530

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

No external resources registered for this compound

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 178658