TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.457 | Formula: C21H27N3O4
H donors: 3 H acceptors: 2 LogP: 1.74 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)C(=O)NCCCN[C@H]1CCCc2c1ccc(=O)[nH]2
InChi: 1S/C21H27N3O4/c1-27-18-9-7-14(13-19(18)28-2)21(26)23-12-4-11-22-16-5-3-6-17-15(16)8-10-20(25)24-17/h7-10,13,16,22H,3-6,11-12H2,1-2H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChiKey: HTYZDUJHLYRIMI-INIZCTEOSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0089	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0089	0.5
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.3266	1	1
Brugia malayi	hypothetical protein	0.016	0.0464	0.0418
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0026	0.0053	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0089	0.008
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0089	0.008
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0028	0.0058	0.481
Loa Loa (eye worm)	hypothetical protein	0.3266	1	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0028	0.0058	0.481
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0019	0.003	0.0421
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0028	0.0058	0.0807
Brugia malayi	beta-lactamase family protein	0.0038	0.0089	0.0042
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0026	0.0053	0.4065
Toxoplasma gondii	type I fatty acid synthase, putative	0.0028	0.0058	0.5917
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.3266	1	1
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0028	0.0058	0.481
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0089	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0459	0.045
Echinococcus granulosus	muscleblind protein	0.0158	0.0459	0.0372
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0089	0.1239
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0026	0.0053	0.4065
Brugia malayi	beta-lactamase family protein	0.0038	0.0089	0.0042
Echinococcus multilocularis	muscleblind protein 1	0.0158	0.0459	0.0372
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0089	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0089	0.1239
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0025	0.0048	0.0664
Mycobacterium ulcerans	polyketide synthase	0.0026	0.0053	0.4065
Loa Loa (eye worm)	hypothetical protein	0.016	0.0464	0.0455
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0089	0.008
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0018	0.0008
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0026	0.0053	0.0738
Trichomonas vaginalis	esterase, putative	0.0038	0.0089	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0028	0.0058	0.0807
Toxoplasma gondii	type I fatty acid synthase, putative	0.0019	0.003	0.2194
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0039	0.0093	0.1294
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0089	0.1239
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.005	0.0126	0.0078
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0011	0.0005	0.0068
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0089	0.9421
Onchocerca volvulus		0.0038	0.0089	0.0997
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0089	0.0042
Leishmania major	hypothetical protein, conserved	0.0038	0.0089	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0021	0.0037	0.172
Mycobacterium leprae	Polyketide synthase Pks13	0.0039	0.0093	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0108	0.0099
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0089	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0015	0.0018	0.0253
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0089	0.9421
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0026	0.0051	0.0703
Onchocerca volvulus		0.0038	0.0089	0.0997
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0089	0.008
Onchocerca volvulus		0.016	0.0464	1
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0017	0.0025	0.1523
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0026	0.0053	0.0738
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0026	0.0051	0.0703
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0026	0.0053	0.4065
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0244	0.0721	1
Onchocerca volvulus	Fatty acid synthase homolog	0.0048	0.0118	0.1691
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0089	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0026	0.0053	0.4065
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0022	0.0038	0.0533
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0089	0.9421
Toxoplasma gondii	ABC1 family protein	0.0038	0.0089	1
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0022	0.004	0.055
Echinococcus multilocularis	muscleblind protein	0.0158	0.0459	0.0372
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0089	0.1239
Mycobacterium ulcerans	polyketide synthase Pks13	0.0039	0.0093	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0089	0.9421
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.3266	1	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0028	0.0058	0.481
Mycobacterium ulcerans	polyketide synthase	0.0028	0.0058	0.481
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0089	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0089	0.5
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0089	0.9421
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0089	0.1239
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0028	0.0058	0.481
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0089	0.008
Brugia malayi	beta-lactamase	0.0038	0.0089	0.0042
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0026	0.0053	0.4065
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0459	0.045
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0089	0.1239
Mycobacterium ulcerans	lipase LipD	0.0038	0.0089	0.9421
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0089	0.9421
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0021	0.0037	0.172
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0089	0.1239
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0089	0.1239
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0021	0.0037	0.172
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0089	0.008
Mycobacterium ulcerans	thioesterase	0.0022	0.004	0.2064
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0026	0.0053	0.4065
Onchocerca volvulus		0.0038	0.0089	0.0997
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0025	0.0048	0.0038
Brugia malayi	Muscleblind-like protein	0.0158	0.0459	0.0413
Onchocerca volvulus		0.0046	0.0113	0.157
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0089	0.5
Loa Loa (eye worm)	fatty acid synthase	0.0026	0.0052	0.0043
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0089	0.1239
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0039	0.0093	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0089	0.008
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0026	0.0053	0.0738
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0089	0.5
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0022	0.004	0.2064
Mycobacterium ulcerans	thioesterase TesA	0.0022	0.004	0.2064
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0028	0.0058	0.0807
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0089	0.008

Activities

No activities found for this compound.

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: CHEMBL2365142

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1748817