TDR Targets

Basic information

Technical information

TDR Targets ID: 1291617
Name: 3-(4-methoxyphenyl)-N-[2-[3-(4-methylpiperazi n-1-yl)propylamino]-2-oxoethyl]-4-oxophthalaz ine-1-carboxamide
MW: 492.57 | Formula: C26H32N6O4
H donors: 2 H acceptors: 3 LogP: 1.67 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1nc(C(=O)NCC(=O)NCCCN2CCN(CC2)C)c2c(c1=O)cccc2
InChi: 1S/C26H32N6O4/c1-30-14-16-31(17-15-30)13-5-12-27-23(33)18-28-25(34)24-21-6-3-4-7-22(21)26(35)32(29-24)19-8-10-20(36-2)11-9-19/h3-4,6-11H,5,12-18H2,1-2H3,(H,27,33)(H,28,34)
InChiKey: UXAXPFPUFRUHEO-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

3-(4-methoxyphenyl)-N-[2-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxamide
3-(4-methoxyphenyl)-N-[2-[3-(4-methyl-1-piperazinyl)propylamino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxamide
4-keto-N-[2-keto-2-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]-3-(4-methoxyphenyl)phthalazine-1-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	ABC1 family protein	0.0043	0.0443	0.7962
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0554	0.1856
Brugia malayi	Latrophilin receptor protein 2	0.0201	0.2988	0.2988
Schistosoma mansoni	smad1 5 8 and	0.0018	0.0025	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0443	0.0443
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0132	0.1877	0.1877
Mycobacterium ulcerans	glutaminase	0.0297	0.454	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0443	0.0443
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0443	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0018	0.0025	0.0025
Schistosoma mansoni	hypothetical protein	0.0201	0.2988	0.4423
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0443	0.7962
Schistosoma mansoni	hypothetical protein	0.0023	0.0107	0.0159
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0023	0.0107	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0443	0.0443
Schistosoma mansoni	hypothetical protein	0.0187	0.2752	0.4075
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0554	0.0554
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0443	0.5
Loa Loa (eye worm)	hypothetical protein	0.0201	0.2988	0.2988
Schistosoma mansoni	hypothetical protein	0.0201	0.2988	0.4423
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0443	0.105
Leishmania major	hypothetical protein, conserved	0.0043	0.0443	0.7962
Brugia malayi	beta-lactamase family protein	0.0043	0.0443	0.0443
Loa Loa (eye worm)	TAR-binding protein	0.0132	0.1877	0.1877
Echinococcus granulosus	Smad4	0.0018	0.0025	0.0084
Echinococcus granulosus	smad	0.0018	0.0025	0.0084
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0201	0.2988	0.2988
Brugia malayi	RNA recognition motif domain containing protein	0.0132	0.1877	0.1877
Schistosoma mansoni	glutaminase	0.0297	0.454	0.6722
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.1877	0.2779
Brugia malayi	beta-lactamase family protein	0.0043	0.0443	0.0443
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.0557	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0554	0.1856
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0557	0.0557
Echinococcus multilocularis	Smad4	0.0018	0.0025	0.0084
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0201	0.2988	0.2988
Schistosoma mansoni	hypothetical protein	0.0435	0.6754	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0201	0.2988	1
Brugia malayi	MH1 domain containing protein	0.0018	0.0025	0.0025
Schistosoma mansoni	hypothetical protein	0.0201	0.2988	0.4423
Loa Loa (eye worm)	transcription factor SMAD2	0.0258	0.3898	0.3898
Echinococcus granulosus	geminin	0.0187	0.2752	0.9212
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0018	0.0025	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.1877	0.2779
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0443	0.7962
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0554	0.0821
Leishmania major	hypothetical protein, conserved	0.0051	0.0557	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0443	0.0443
Brugia malayi	RNA binding protein	0.0132	0.1877	0.1877
Loa Loa (eye worm)	MH2 domain-containing protein	0.0258	0.3898	0.3898
Loa Loa (eye worm)	hypothetical protein	0.0194	0.2867	0.2867
Schistosoma mansoni	smad1 5 8 and	0.0018	0.0025	0.0037
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0443	0.105
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0554	0.1856
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0443	0.105
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0023	0.0107	0.0359
Loa Loa (eye worm)	MH1 domain-containing protein	0.0018	0.0025	0.0025
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.0557	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0051	0.0557	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0443	0.105
Echinococcus granulosus	GPCR family 2	0.0201	0.2988	1
Brugia malayi	beta-lactamase	0.0043	0.0443	0.0443
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.1877	0.2779
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0443	0.0656
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0443	0.105
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0443	0.105
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.0557	1
Schistosoma mansoni	hypothetical protein	0.0201	0.2988	0.4423
Brugia malayi	latrophilin 2 splice variant baaae	0.0435	0.6754	0.6754
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0018	0.0025	0.0084
Brugia malayi	glutaminase DH11.1	0.0297	0.454	0.454
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.0557	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0443	0.0443
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0554	0.0821
Brugia malayi	MH2 domain containing protein	0.0018	0.0025	0.0025
Echinococcus multilocularis	smad	0.0018	0.0025	0.0084
Schistosoma mansoni	smad	0.0018	0.0025	0.0037
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.1877	0.2779
Loa Loa (eye worm)	glutaminase 2	0.0297	0.454	0.454
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0201	0.2988	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0443	0.0443
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0.0557	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.0557	1
Brugia malayi	hypothetical protein	0.0033	0.0268	0.0268
Brugia malayi	MH1 domain containing protein	0.0018	0.0025	0.0025
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0201	0.2988	1
Brugia malayi	TAR-binding protein	0.0132	0.1877	0.1877
Loa Loa (eye worm)	Smad1	0.0018	0.0025	0.0025
Echinococcus granulosus	mothers against decapentaplegic 5	0.0018	0.0025	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0443	0.0443
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0443	0.0656
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0018	0.0025	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.1877	0.2779
Loa Loa (eye worm)	RNA binding protein	0.0132	0.1877	0.1877
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0443	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0443	0.0443
Brugia malayi	MH2 domain containing protein	0.0018	0.0025	0.0025
Echinococcus multilocularis	tar DNA binding protein	0.0132	0.1877	0.6284
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0554	0.0554
Trichomonas vaginalis	glutaminase, putative	0.0297	0.454	1
Schistosoma mansoni	hypothetical protein	0.0187	0.2752	0.4075
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0194	0.2867	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0443	0.105
Brugia malayi	MH2 domain containing protein	0.0258	0.3898	0.3898
Loa Loa (eye worm)	hypothetical protein	0.0435	0.6754	0.6754
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0443	0.7962
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0443	0.7962
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0554	0.0821
Echinococcus multilocularis	GPCR, family 2	0.0201	0.2988	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0443	0.1483
Loa Loa (eye worm)	glutaminase	0.0297	0.454	0.454
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0443	0.105
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0554	0.1856
Echinococcus granulosus	tar DNA binding protein	0.0132	0.1877	0.6284
Brugia malayi	hypothetical protein	0.0051	0.0557	0.0557
Echinococcus multilocularis	geminin	0.0187	0.2752	0.9212
Schistosoma mansoni	smad1 5 8 and	0.0018	0.0025	0.0037
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0443	0.105
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0018	0.0025	0.0037
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.4222	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0443	0.1483
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0201	0.2988	1
Brugia malayi	N-terminal motif family protein	0.0194	0.2867	0.2867
Brugia malayi	Smad1	0.0018	0.0025	0.0025
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0443	0.105
Schistosoma mansoni	Smad4	0.0018	0.0025	0.0037

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.2387 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 2.8184 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (binding)	25.1189 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 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

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1404665

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 1291617