TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.426 | Formula: C22H23FN2O6
H donors: 0 H acceptors: 4 LogP: 2.89 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C(N1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2)CC
InChi: 1S/C22H23FN2O6/c1-3-15(22(29)30-4-2)24-17-10-16(14(23)9-18(17)31-11-19(24)26)25-20(27)12-7-5-6-8-13(12)21(25)28/h9-10,15H,3-8,11H2,1-2H3
InChiKey: SPIQHPCAUPKLPA-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
Bacillus subtilis (strain 168)	Protoporphyrinogen oxidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	protoporphyrinogen oxidase	Get druggable targets OG5_129066	All targets in OG5_129066
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	Get druggable targets OG5_129066	All targets in OG5_129066
Candida albicans	protoporphyrinogen oxidase, heme biosynthesis	Get druggable targets OG5_129066	All targets in OG5_129066
Chlamydia trachomatis	protoporphyrinogen oxidase	Get druggable targets OG5_129066	All targets in OG5_129066
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	Get druggable targets OG5_129066	All targets in OG5_129066
Candida albicans	protoporphyrinogen oxidase	Get druggable targets OG5_129066	All targets in OG5_129066
Echinococcus granulosus	protoporphyrinogen oxidase	Get druggable targets OG5_129066	All targets in OG5_129066
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	Get druggable targets OG5_129066	All targets in OG5_129066
Mycobacterium ulcerans	protoporphyrinogen oxidase	Get druggable targets OG5_129066	All targets in OG5_129066
Schistosoma japonicum	ko:K00231 protoporphyrinogen oxidase [EC1.3.3.4B], putative	Get druggable targets OG5_129066	All targets in OG5_129066

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania braziliensis	UDP-galactopyranose mutase	Protoporphyrinogen oxidase	470 aa	461 aa	20.6 %
Leishmania mexicana	UDP-galactopyranose mutase	Protoporphyrinogen oxidase	470 aa	467 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	survival motor neuron protein	0.0057	0.1541	0.22
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0025	0.034	0.0396
Onchocerca volvulus	Huntingtin homolog	0.0123	0.4089	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0192	0.6714	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0025	0.034	0.0338
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1134	0.1586
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0192	0.6714	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1134	0.106
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.0317
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0344	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0116	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0116	0.0094
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0025	0.034	0.0388
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.0023	0.0023
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0116	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0344	0.0322
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1134	0.1134
Echinococcus multilocularis	musashi	0.0032	0.0586	0.0507
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.2102	0.301
Onchocerca volvulus		0.0032	0.0586	0.0656
Echinococcus granulosus	intermediate filament protein	0.0032	0.0586	0.0507
Schistosoma mansoni	lamin	0.0032	0.0586	0.0759
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0116	0.0051
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.1614	0.1595
Echinococcus multilocularis		0.0025	0.034	0.0259
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0116	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0116	0.0094
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0192	0.6714	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1134	0.106
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0344	0.0025
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0083	0.006
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0057	0.1541	0.1541
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0025	0.034	0.0259
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.2102	0.3526
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1134	0.106
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0586	0.0759
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0083	0.006
Schistosoma mansoni	amine oxidase	0.0025	0.034	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0123	0.4089	0.4075
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0344	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0025	0.034	0.0338
Onchocerca volvulus		0.0032	0.0586	0.0656
Echinococcus granulosus	protoporphyrinogen oxidase	0.0167	0.5748	0.5713
Schistosoma mansoni	hypothetical protein	0.0057	0.1541	0.22
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0344	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.0317
Brugia malayi	amine oxidase, flavin-containing family protein	0.0025	0.034	0.034
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.1614	0.1614
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1614	0.1595
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0192	0.6714	0.6687
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.2102	0.2037
Brugia malayi	hypothetical protein	0.0123	0.4089	0.4089
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0344	1
Echinococcus multilocularis	lamin	0.0032	0.0586	0.0507
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.2102	1
Echinococcus granulosus	lamin dm0	0.0032	0.0586	0.0507
Onchocerca volvulus	Huntingtin homolog	0.0123	0.4089	1
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0905	0.0905
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.0317
Echinococcus multilocularis	lamin dm0	0.0032	0.0586	0.0507
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0586	0.0564
Leishmania major	hypothetical protein, conserved	0.0025	0.0344	0.1145
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0116	0.0051
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0116	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0563	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.0317
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.1614	0.1614
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0344	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.2102	0.3046
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0116	0.0051
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0.034	0.981
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.2102	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0116	0.0034
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0025	0.034	0.0259
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0116	0.0034
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1134	0.1586
Leishmania major	UDP-galactopyranose mutase	0.0025	0.034	0.1123
Schistosoma mansoni	hypothetical protein	0.004	0.0905	0.124
Loa Loa (eye worm)	hypothetical protein	0.0123	0.4089	0.4075
Brugia malayi	hypothetical protein	0.0025	0.034	0.034
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0025	0.034	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.0317
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.2102	0.301
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0586	0.0586
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0192	0.6714	0.5
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0116	0.5
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0167	0.5748	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0586	0.0564
Mycobacterium ulcerans	monoamine oxidase	0.0025	0.034	0.0338
Schistosoma mansoni	amine oxidase	0.0025	0.034	0.0388
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0083	0.0083
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0.034	0.981
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1134	0.1114
Brugia malayi	intermediate filament protein	0.0032	0.0586	0.0586
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.2102	0.2037
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0586	0.0564
Brugia malayi	hypothetical protein	0.0025	0.0344	0.0344
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.2102	0.3046
Mycobacterium tuberculosis	Possible oxidoreductase	0.0025	0.034	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.0317
Mycobacterium ulcerans	dehydrogenase	0.0025	0.034	0.0338
Brugia malayi	SWIRM domain containing protein	0.0025	0.034	0.034
Echinococcus granulosus	dna polymerase eta	0.0019	0.0116	0.0034
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0116	0.0034
Schistosoma mansoni	lamin	0.0032	0.0586	0.0759
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.2102	0.301
Onchocerca volvulus		0.0057	0.1541	0.3205
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0116	0.0116
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0344	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0905	0.0884
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0116	0.5
Mycobacterium ulcerans	oxidoreductase	0.0025	0.034	0.0338
Echinococcus granulosus	lamin	0.0032	0.0586	0.0507
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1134	0.106
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1134	0.1586
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0083	0.0083

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.35	Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis	ChEMBL.	19540767

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: CHEMBL572510

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1073353