TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.632 | Formula: C27H41N3O4
H donors: 2 H acceptors: 3 LogP: 3.78 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H](N1C[C@@H](C)[C@H](CN(CC2CCCCC2)C)Oc2c(C1=O)cc(cc2)NC(=O)C1CC1)C
InChi: 1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19+,25+/m1/s1
InChiKey: RZKDUVXCVDUJNN-WYEJZRMESA-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

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
Mycobacterium ulcerans	polyketide synthase Pks13	0.0087	0.7476	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0087	0.7437	0.8431
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0062	0.4752	0.6337
Loa Loa (eye worm)	hypothetical protein	0.0091	0.7831	0.8943
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0087	0.7476	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0087	0.7437	0.8431
Onchocerca volvulus	Transient receptor potential cation channel trpm homolog	0.0087	0.7437	0.6382
Toxoplasma gondii	hypothetical protein	0.0087	0.7437	1
Toxoplasma gondii	transporter, cation channel family protein	0.0087	0.7437	1
Brugia malayi	Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit. C. elegans egl-36 ortholog	0.0087	0.7437	0.7437
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1592	0.0823
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	0.0087	0.7437	0.7437
Loa Loa (eye worm)	ion channel NompC	0.0087	0.7437	0.8431
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Onchocerca volvulus		0.0102	0.9025	0.9285
Brugia malayi	hypothetical protein	0.0087	0.7437	0.7437
Brugia malayi	cation channel family protein	0.0087	0.7437	0.7437
Leishmania major	hypothetical protein, conserved	0.0087	0.7437	0.5
Mycobacterium ulcerans	polyketide synthase	0.0059	0.4361	0.5834
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0062	0.4752	0.6337
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0059	0.4361	0.5834
Brugia malayi	ion channel NompC	0.0087	0.7437	0.7437
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0087	0.7437	0.5
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0059	0.4361	0.5834
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0042	0.2588	0.3461
Loa Loa (eye worm)	voltage-dependent calcium channel	0.0087	0.7437	0.8431
Loa Loa (eye worm)	hypothetical protein	0.0098	0.8643	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0087	0.7437	0.8431
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0059	0.4361	0.5834
Brugia malayi	olfactory channel protein osm-9	0.0091	0.7831	0.7831
Brugia malayi	Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit	0.0087	0.7437	0.7437
Echinococcus multilocularis	short transient receptor potential channel 6	0.0091	0.7831	0.9999
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0087	0.7437	0.7437
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0055	0.3948	0.528
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0087	0.7437	1
Onchocerca volvulus	Fatty acid synthase homolog	0.0106	0.9416	1
Brugia malayi	Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog	0.0087	0.7437	0.7437
Brugia malayi	Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog	0.0087	0.7437	0.7437
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0024	0.061	0.0817
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0062	0.4752	0.6337
Echinococcus granulosus	short transient receptor potential channel 6	0.0091	0.7831	0.9999
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	0.0087	0.7437	0.7437
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0087	0.7437	0.5
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Mycobacterium leprae	Polyketide synthase Pks13	0.0087	0.7476	1
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0057	0.4168	0.5576
Echinococcus granulosus	transient receptor potential cation channel	0.0087	0.7437	0.0001
Echinococcus multilocularis	transient receptor potential cation channel	0.0091	0.7831	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0059	0.4361	0.581
Brugia malayi	Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit	0.0087	0.7437	0.7437
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0062	0.4752	0.6357
Schistosoma mansoni	transient receptor potential channel	0.0087	0.7437	0.0001
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0039	0.2228	0.2981
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0048	0.3214	0.4299
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0087	0.7476	1
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0049	0.3311	0.443
Schistosoma mansoni	transient receptor potential channel	0.0091	0.7831	1
Echinococcus granulosus	transient receptor potential cation channel	0.0087	0.7437	0.0001
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0059	0.4361	0.5834
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Onchocerca volvulus	Transient receptor potential cation channel trpm homolog	0.0087	0.7437	0.6382
Brugia malayi	Voltage-gated calcium channel, P/Q-type, alpha subunit. C. elegans unc-2 ortholog	0.0087	0.7437	0.7437
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0087	0.7437	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0047	0.3131	0.4188
Echinococcus multilocularis	transient receptor potential cation channel	0.0087	0.7437	0.0001
Loa Loa (eye worm)	voltage-gated potassium channel	0.0087	0.7437	0.8431
Mycobacterium ulcerans	thioesterase	0.0049	0.3311	0.443
Brugia malayi	AMP-binding enzyme family protein	0.0055	0.3948	0.3948
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Echinococcus granulosus	transient receptor potential cation channel	0.0091	0.7831	1
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0038	0.2149	0.1458
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0059	0.4361	0.5834
Echinococcus multilocularis	transient receptor potential cation channel	0.0091	0.7831	1
Brugia malayi	voltage-dependent calcium channel	0.0087	0.7437	0.7437
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0018	0.0042	0.0056
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0087	0.7437	0.5
Brugia malayi	Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog	0.0087	0.7437	0.7437
Brugia malayi	Voltage-gated calcium channel, alpha subunit	0.0087	0.7437	0.7437
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0057	0.4168	0.5576
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0087	0.7437	0.5
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Toxoplasma gondii	type I fatty acid synthase, putative	0.0042	0.2547	0.21
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0049	0.3311	0.4398
Loa Loa (eye worm)	calcium channel	0.0087	0.7437	0.8431
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0087	0.7437	0.7437
Toxoplasma gondii	transporter, cation channel family protein	0.0087	0.7437	1
Brugia malayi	Transient-receptor-potential like protein	0.0087	0.7437	0.7437
Mycobacterium ulcerans	polyketide synthase Pks9	0.0039	0.2228	0.2981
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0047	0.3131	0.4155
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Schistosoma mansoni	transient receptor potential channel	0.0087	0.7437	0.0001
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0087	0.7437	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0033	0.1644	0.2199
Loa Loa (eye worm)	ryanodine receptor	0.0087	0.7437	0.8431
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0039	0.2228	0.2941
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.0087	0.7437	0.5
Onchocerca volvulus		0.0087	0.7437	0.6382
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0087	0.7437	0.7437
Loa Loa (eye worm)	voltage-gated calcium channel	0.0087	0.7437	0.8431
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0059	0.4361	0.5834
Toxoplasma gondii	transporter, cation channel family protein	0.0087	0.7437	1
Toxoplasma gondii	hypothetical protein	0.0087	0.7437	1
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0087	0.7437	0.7437
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0062	0.4752	0.6357
Brugia malayi	cation channel family protein	0.0087	0.7437	0.7437
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0062	0.4752	0.6357
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0087	0.7437	0.5
Leishmania major	hypothetical protein, unknown function	0.0087	0.7437	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0047	0.3131	0.4188
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.002	0.0229	0.0306
Loa Loa (eye worm)	fatty acid synthase	0.0058	0.4277	0.4318
Mycobacterium ulcerans	polyketide synthase	0.0062	0.4752	0.6357
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0062	0.4752	0.6357
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0055	0.3948	0.3889
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0059	0.4361	0.5834
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0059	0.4361	0.581
Mycobacterium ulcerans	thioesterase TesA	0.0049	0.3311	0.443
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0059	0.4361	0.4361
Mycobacterium ulcerans	fatty acid synthase Fas	0.0018	0.0042	0.0056
Toxoplasma gondii	type I fatty acid synthase, putative	0.0062	0.4752	0.5663
Loa Loa (eye worm)	hypothetical protein	0.0087	0.7437	0.8431
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0087	0.7437	0.7437
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0062	0.4752	0.6357
Loa Loa (eye worm)	voltage-gated potassium channel	0.0087	0.7437	0.8431
Brugia malayi	Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit	0.0087	0.7437	0.7437

Activities

Activity type	Activity value	Assay description	Source	Reference
AbsAC40 (functional)	> 15 uM	PubChem BioAssay. HTS for the detection of C. neoformans cell lysis via adenylate kinase (AK) release Measured in Microorganism System Using Plate Reader - 2162-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2357919

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 1758265