TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.792 | Formula: C21H13ClN2O4
H donors: 2 H acceptors: 5 LogP: 5.52 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Oc1nc2cc(Cl)c(cc2c(c1c1ccc(cc1)c1ccccc1)O)[N+](=O)[O-]
InChi: 1S/C21H13ClN2O4/c22-16-11-17-15(10-18(16)24(27)28)20(25)19(21(26)23-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,23,25,26)
InChiKey: BXMYJTIFARIDOU-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
Rattus norvegicus	Fatty acid synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	polyketide synthase Pks13	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	Type I modular polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Polyketide synthase Pks12	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks3	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	Probable polyketide synthase Pks1	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	Polyketide synthase Pks13	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	acyl carrier protein	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	type I fatty acid synthase, putative	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium parvum	type I fatty acid synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsB	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	type I fatty acid synthase, putative	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	type I fatty acid synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	Get druggable targets OG5_126633	All targets in OG5_126633
Neospora caninum	KR domain domain-containing protein, putative	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	Type I modular polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks4	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	polyketide synthase Pks9	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	Get druggable targets OG5_126633	All targets in OG5_126633
Onchocerca volvulus		Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium parvum	polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Neospora caninum	Short-chain dehydrogenase/reductase SDR, related	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsE	Get druggable targets OG5_126633	All targets in OG5_126633
Onchocerca volvulus	Fatty acid synthase homolog	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Polyketide synthase Pks13	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	Get druggable targets OG5_126633	All targets in OG5_126633
Neospora caninum	Soraphen polyketide synthase A, related	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	Type I modular polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	fatty acid synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Polyketide synthase Pks2	Get druggable targets OG5_126633	All targets in OG5_126633

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Fatty acid synthase	2505 aa	2611 aa	43.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.003	0.2007	0.5481
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0024	0.136	0.3695
Mycobacterium ulcerans	fatty acid synthase Fas	0.001	0.0043	0.0061
Loa Loa (eye worm)	fatty acid synthase	0.0033	0.227	0.4674
Mycobacterium leprae	Polyketide synthase Pks13	0.0046	0.3645	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0019	0.0885	0.2385
Mycobacterium ulcerans	polyketide synthase Pks9	0.0019	0.0885	0.2385
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0032	0.2213	0.6024
Brugia malayi	hypothetical protein	0.0039	0.293	0.5892
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0046	0.3645	1
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0032	0.2213	0.6024
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0028	0.1762	0.4834
Mycobacterium ulcerans	polyketide synthase	0.003	0.2007	0.5481
Schistosoma mansoni	rab6-interacting	0.0039	0.293	0.293
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.003	0.2007	0.4036
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.003	0.2007	0.5506
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0551	0.0068
Plasmodium falciparum	LCCL domain-containing protein	0.0039	0.293	0.5
Onchocerca volvulus	Fatty acid synthase homolog	0.006	0.4973	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0032	0.2213	0.6071
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.011	1	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0039	0.293	0.5
Brugia malayi	AMP-binding enzyme family protein	0.001	0.0021	0.0041
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0032	0.2213	0.6071
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0032	0.2213	0.6048
Onchocerca volvulus		0.0058	0.4767	0.9285
Mycobacterium ulcerans	polyketide synthase	0.0032	0.2213	0.6048
Toxoplasma gondii	type I fatty acid synthase, putative	0.0024	0.136	0.445
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.2007	0.5481
Toxoplasma gondii	type I fatty acid synthase, putative	0.0032	0.2213	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0032	0.2213	0.6048
Schistosoma mansoni	rab6-interacting	0.0039	0.293	0.293
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0031	0.2097	0.4209
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.001	0.0021	0.0056
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.003	0.2007	0.5506
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0021	0.1151	0.3089
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0032	0.2213	0.6071
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0032	0.2213	0.6071
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0024	0.1403	0.385
Loa Loa (eye worm)	hypothetical protein	0.0052	0.4259	1
Mycobacterium ulcerans	thioesterase	0.0028	0.1762	0.4805
Schistosoma mansoni	lipoxygenase	0.011	1	1
Loa Loa (eye worm)	doublecortin family protein	0.0039	0.293	0.6441
Mycobacterium ulcerans	thioesterase TesA	0.0028	0.1762	0.4805
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0032	0.2213	0.6024
Trichomonas vaginalis	conserved hypothetical protein	0.001	0	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0013	0.0342	0.0937
Onchocerca volvulus		0.0039	0.293	0.2898
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.003	0.2007	0.5453
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0028	0.1762	0.4773
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0019	0.0885	0.2428
Brugia malayi	Doublecortin family protein	0.0039	0.293	0.5892
Loa Loa (eye worm)	hypothetical protein	0.0039	0.293	0.6441
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0024	0.136	0.3657
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0032	0.2213	0.6071
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.001	0.0043	0.0117
Onchocerca volvulus		0.0039	0.293	0.2898
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0019	0.0885	0.2339
Mycobacterium ulcerans	polyketide synthase Pks13	0.0046	0.3645	1
Brugia malayi	AMP-binding enzyme family protein	0.0031	0.2097	0.4216
Leishmania major	hypothetical protein, conserved	0.001	0	0.5
Schistosoma mansoni	polycystin 1-related	0.0039	0.293	0.293
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0024	0.1381	0.379
Schistosoma mansoni	lipoxygenase	0.0039	0.293	0.293
Schistosoma mansoni	hypothetical protein	0.0039	0.293	0.293
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.006	0.4973	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.293	0.6441
Brugia malayi	hypothetical protein	0.0039	0.293	0.5892
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.2007	0.5481
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0024	0.136	0.3695
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.003	0.2007	0.5453
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0046	0.3645	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0031	0.2097	0.5752
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.2007	0.5481
Schistosoma mansoni	loxhd1	0.0039	0.293	0.293
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.003	0.2007	0.5506
Giardia lamblia	Methyltransferase like 2	0.001	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 122 nM	Inhibition of rat FAS	ChEMBL.	16784844
IC50 (binding)	= 122 nM	Inhibition of rat FAS	ChEMBL.	16784844

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 368863