TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.71 | Formula: C13H11ClFN5O2
H donors: 0 H acceptors: 2 LogP: 2.84 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(c(cc1Cl)F)n1nnc2c(c1=O)cnn2C
InChi: 1S/C13H11ClFN5O2/c1-3-22-11-5-10(9(15)4-8(11)14)20-13(21)7-6-16-19(2)12(7)17-18-20/h4-6H,3H2,1-2H3
InChiKey: QXVOFDNAORIDAY-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Zea mays	Protoporphyrinogen IX oxidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Mycobacterium ulcerans	protoporphyrinogen oxidase	Get druggable targets OG5_129066	All targets in OG5_129066
Chlamydia trachomatis	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
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	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
Echinococcus granulosus	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
Candida albicans	protoporphyrinogen oxidase, heme biosynthesis	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
Toxoplasma gondii	protoporphyrinogen oxidase	Protoporphyrinogen IX oxidase	535 aa	458 aa	23.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0525	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0525	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0525	0.0288
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0051	0.1989	0.2323
Onchocerca volvulus	Fatty acid synthase homolog	0.0092	0.4317	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0041	0.1423	0.1423
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0051	0.1989	0.1989
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0192	1	1
Mycobacterium ulcerans	thioesterase	0.0043	0.1506	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0086	0.3961	1
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0043	0.1506	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0525	0.0288
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0025	0.0525	0.5
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0018	0.0086	0.01
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0525	0.0288
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0525	0.5
Mycobacterium ulcerans	polyketide synthase	0.0051	0.1989	0.1989
Mycobacterium ulcerans	thioesterase TesA	0.0043	0.1506	0.1506
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0192	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0714	0.0823
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0049	0.19	0.2219
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0034	0.1007	0.1007
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0054	0.217	0.217
Mycobacterium ulcerans	dehydrogenase	0.0025	0.0525	0.0525
Onchocerca volvulus		0.0048	0.1799	0.336
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0041	0.1423	0.1423
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.1989	0.1989
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0525	0.0288
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0048	0.1799	0.3889
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0051	0.1989	0.2323
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0054	0.217	0.2533
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0025	0.0525	0.5
Mycobacterium ulcerans	polyketide synthase	0.0054	0.217	0.217
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0025	0.0525	0.5
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0051	0.1989	0.3606
Plasmodium falciparum	protoporphyrinogen oxidase	0.0025	0.0525	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0042	0.1461	0.1706
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0054	0.217	0.217
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0029	0.0738	0.0862
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0192	1	1
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0076	0.3424	0.3998
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0034	0.1007	0.1007
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0037	0.1172	0.1369
Echinococcus granulosus	protoporphyrinogen oxidase	0.0167	0.8564	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0041	0.1423	0.1423
Mycobacterium ulcerans	monoamine oxidase	0.0025	0.0525	0.0525
Mycobacterium ulcerans	polyketide synthase Pks9	0.0034	0.1007	0.1007
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.1989	0.1989
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0054	0.217	0.217
Mycobacterium ulcerans	polyketide synthase Pks13	0.0076	0.3424	0.3424
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0051	0.1989	0.1989
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0025	0.0525	0.5
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0097	0.4586	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0054	0.217	0.217
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0033	0.097	0.2711
Leishmania major	UDP-galactopyranose mutase	0.0025	0.0525	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0525	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0049	0.19	0.2219
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0192	1	1
Onchocerca volvulus		0.0089	0.4137	0.9525
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0025	0.0525	0.0525
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0025	0.0525	0.0525
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0025	0.0525	0.0613
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0048	0.1799	0.21
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0021	0.0262	0.0306
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0054	0.217	0.2533
Toxoplasma gondii	type I fatty acid synthase, putative	0.0054	0.217	1
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0076	0.3424	0.3998
Mycobacterium ulcerans	oxidoreductase	0.0025	0.0525	0.0525
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0.0525	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.0025	0.0525	0.0613
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0026	0.0555	0.0183
Toxoplasma gondii	type I fatty acid synthase, putative	0.0036	0.1154	0.3824
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0043	0.1506	0.1758
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0051	0.1989	0.1989
Mycobacterium leprae	Polyketide synthase Pks13	0.0076	0.3424	0.3424
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.1799	0.3137
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.1989	0.1989
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0167	0.8564	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0054	0.217	0.217
Loa Loa (eye worm)	fatty acid synthase	0.005	0.1951	0.4318
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0054	0.217	0.2533
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0.0525	0.5
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0051	0.1989	0.2323

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.53	Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy	ChEMBL.	18808144

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: CHEMBL2253320

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 1842024