TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.4 | Formula: C21H21FN2O6
H donors: 0 H acceptors: 4 LogP: 2.39 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C(N1C(=O)C(C)Oc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2)C
InChi: 1S/C21H21FN2O6/c1-10(21(28)29-3)23-16-9-15(14(22)8-17(16)30-11(2)18(23)25)24-19(26)12-6-4-5-7-13(12)20(24)27/h8-11H,4-7H2,1-3H3
InChiKey: LJNRQACXQCOXLE-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
Schistosoma japonicum	ko:K00231 protoporphyrinogen oxidase [EC1.3.3.4B], putative	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
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	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
Echinococcus granulosus	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
Echinococcus multilocularis	protoporphyrinogen oxidase	Get druggable targets OG5_129066	All targets in OG5_129066
Candida albicans	protoporphyrinogen oxidase	Get druggable targets OG5_129066	All targets in OG5_129066
Mycobacterium ulcerans	protoporphyrinogen oxidase	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	amine oxidase	0.0025	0.0117	0.0339
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0041	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0855	0.2484
Loa Loa (eye worm)	beta-lactamase	0.0081	0.1238	1
Brugia malayi	beta-lactamase family protein	0.0081	0.1238	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0855	0.2484
Leishmania major	hypothetical protein, conserved	0.0081	0.1238	0.5176
Echinococcus granulosus	protoporphyrinogen oxidase	0.0167	0.294	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0025	0.0117	0.0339
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0025	0.0117	0.0117
Schistosoma mansoni	aldehyde dehydrogenase	0.0139	0.2393	0.6946
Mycobacterium tuberculosis	Conserved protein	0.0081	0.1238	0.1238
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0117	0.0943
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0855	0.2484
Toxoplasma gondii	histone lysine-specific demethylase	0.0025	0.0117	0.0323
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0081	0.1238	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0855	0.6907
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0041	0.0329
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0041	0.0329
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0041	0.1142
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0855	0.6907
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0025	0.0117	0.0339
Schistosoma mansoni	ap endonuclease	0.0021	0.0041	0.0118
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0855	0.2484
Entamoeba histolytica	hypothetical protein	0.0037	0.0357	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0081	0.1238	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0041	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0139	0.2393	1
Mycobacterium tuberculosis	Conserved protein	0.0081	0.1238	0.1238
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0.0117	0.0943
Mycobacterium ulcerans	beta-lactamase	0.0081	0.1238	0.3596
Schistosoma mansoni	amine oxidase	0.0025	0.0117	0.0339
Mycobacterium tuberculosis	Probable lipase LipD	0.0081	0.1238	0.1238
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0855	0.6907
Echinococcus multilocularis		0.0025	0.0117	0.0339
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0139	0.2393	0.8137
Entamoeba histolytica	hypothetical protein	0.0037	0.0357	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0855	0.2909
Trypanosoma cruzi	hypothetical protein, conserved	0.0081	0.1238	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1238	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0025	0.0117	0.0635
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0025	0.0117	0.0339
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0025	0.0117	0.0323
Mycobacterium ulcerans	hypothetical protein	0.0081	0.1238	0.3596
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0117	0.0943
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0139	0.2393	0.6946
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0855	0.6907
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0081	0.1238	0.3596
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0041	0.0329
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0117	0.0635
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0.0117	0.0943
Trichomonas vaginalis	D-aminoacylase, putative	0.0081	0.1238	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0041	0.0329
Mycobacterium tuberculosis	Possible oxidoreductase	0.0025	0.0117	0.0117
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0081	0.1238	0.3596
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0855	0.2484
Mycobacterium tuberculosis	Probable hydrolase	0.0081	0.1238	0.1238
Brugia malayi	hypothetical protein	0.0037	0.0357	0.2881
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0025	0.0117	0.0397
Brugia malayi	hypothetical protein	0.0025	0.0117	0.0943
Leishmania major	UDP-galactopyranose mutase	0.0025	0.0117	0.0488
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0041	0.0329
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0139	0.2393	0.6946
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0041	0.017
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0139	0.2393	1
Mycobacterium ulcerans	oxidoreductase	0.0025	0.0117	0.0339
Mycobacterium ulcerans	esterase/lipase LipP	0.0081	0.1238	0.3596
Schistosoma mansoni	hypothetical protein	0.0037	0.0357	0.1036
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0025	0.0117	0.0635
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0025	0.0117	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0117	0.0943
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0081	0.1238	0.3596
Mycobacterium tuberculosis	Probable esterase LipL	0.0081	0.1238	0.1238
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0025	0.0117	0.0339
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0146	0.2537	0.7366
Onchocerca volvulus		0.0081	0.1238	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.0041	0.0118
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0139	0.2393	0.2393
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0139	0.2393	0.6946
Entamoeba histolytica	hypothetical protein	0.0037	0.0357	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0041	0.0118
Brugia malayi	beta-lactamase	0.0081	0.1238	1
Brugia malayi	TAR-binding protein	0.0062	0.0855	0.6907
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0357	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1238	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0081	0.1238	0.1238
Echinococcus granulosus	beta LACTamase domain containing family member	0.0081	0.1238	0.4212
Trypanosoma brucei	hypothetical protein, conserved	0.0081	0.1238	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0357	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0081	0.1238	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0192	0.3444	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0357	0.1213
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0081	0.1238	0.3596
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0192	0.3444	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0081	0.1238	1
Toxoplasma gondii	ABC1 family protein	0.0081	0.1238	0.5093
Mycobacterium ulcerans	monoamine oxidase	0.0025	0.0117	0.0339
Schistosoma mansoni	thyroid hormone receptor	0.0146	0.2537	0.7366
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0117	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0117	0.0943
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0041	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0139	0.2393	0.6946
Onchocerca volvulus		0.0081	0.1238	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0192	0.3444	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0192	0.3444	1
Schistosoma mansoni	thyroid hormone receptor	0.0146	0.2537	0.7366
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0117	0.0943
Plasmodium falciparum	protoporphyrinogen oxidase	0.0025	0.0117	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0025	0.0117	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1238	1
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0117	0.0635
Mycobacterium tuberculosis	Conserved protein	0.0081	0.1238	0.1238
Brugia malayi	RNA binding protein	0.0062	0.0855	0.6907
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1238	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0855	0.2484
Mycobacterium ulcerans	dehydrogenase	0.0025	0.0117	0.0339
Brugia malayi	SWIRM domain containing protein	0.0025	0.0117	0.0943
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0357	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1238	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0025	0.0117	0.0943
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0192	0.3444	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0081	0.1238	1
Schistosoma mansoni	ap endonuclease	0.0021	0.0041	0.0118
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0136	0.232	0.789
Schistosoma mansoni	hypothetical protein	0.0136	0.232	0.6735
Mycobacterium ulcerans	lipase LipD	0.0081	0.1238	0.3596
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0081	0.1238	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0081	0.1238	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0081	0.1238	0.1238
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0139	0.2393	0.6946
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1238	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0081	0.1238	0.1238
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0136	0.232	0.6735
Brugia malayi	beta-lactamase family protein	0.0081	0.1238	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0081	0.1238	0.1238
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0025	0.0117	1
Trichomonas vaginalis	esterase, putative	0.0081	0.1238	1
Plasmodium vivax	hypothetical protein, conserved	0.0081	0.1238	1
Onchocerca volvulus		0.0081	0.1238	1
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0167	0.294	0.294
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0041	0.0329
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0041	0.0329
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0041	0.0139

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (ADMET)	> 10 %	Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition at 300 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay	ChEMBL.	19772294
Ki (binding)	= 7.31	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: CHEMBL575229

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 1073698