TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 616.721 | Formula: C30H33FN2O7S2
H donors: 1 H acceptors: 5 LogP: 4.36 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@@H](C)[C@H](Oc2c(S1(=O)=O)ccc(c2)C#Cc1ccc(cc1)OC)CN(S(=O)(=O)c1ccccc1F)C)C
InChi: 1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28-/m1/s1
InChiKey: YGCNTAWRLGQTMN-DQCZWYHMSA-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
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.1642	0.7476	1
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0422	0.0481	0.5
Mycobacterium ulcerans	Type I modular polyketide synthase	0.1099	0.4361	0.5834
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.1167	0.4752	0.6357
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.1099	0.4361	0.5834
Mycobacterium ulcerans	polyketide synthase	0.1099	0.4361	0.5834
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0422	0.0481	0.5
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.1099	0.4361	0.4361
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.1642	0.7476	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0422	0.0481	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0422	0.0481	0.0481
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0713	0.2149	0.2574
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0422	0.0481	0.5
Loa Loa (eye worm)	hypothetical protein	0.0615	0.1592	0.1361
Onchocerca volvulus		0.1912	0.9025	0.9562
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0422	0.0481	0.5
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.1167	0.4752	0.6357
Echinococcus granulosus	tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.1167	0.4752	0.6357
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0345	0.0042	0.0056
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0726	0.2228	0.2941
Echinococcus granulosus	c src tyrosine kinase	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Onchocerca volvulus		0.1026	0.3948	0.388
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.1167	0.4752	0.6357
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.1099	0.4361	0.5834
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.1099	0.4361	0.5834
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0884	0.3131	0.4155
Mycobacterium leprae	Probable polyketide synthase Pks1	0.1167	0.4752	0.6337
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.1026	0.3948	0.528
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.1099	0.4361	0.581
Mycobacterium ulcerans	polyketide synthase Pks13	0.1642	0.7476	1
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0915	0.3311	0.443
Brugia malayi	protein-tyrosine kinase	0.0422	0.0481	0.0481
Mycobacterium ulcerans	polyketide synthase Pks9	0.0726	0.2228	0.2981
Loa Loa (eye worm)	fatty acid synthase	0.1084	0.4277	0.4651
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0422	0.0481	0.5
Loa Loa (eye worm)	acyl carrier protein	0.0505	0.096	0.0587
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Brugia malayi	hypothetical protein	0.0422	0.0481	0.0481
Toxoplasma gondii	type I fatty acid synthase, putative	0.1167	0.4752	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.1167	0.4752	0.6357
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Mycobacterium ulcerans	Type I modular polyketide synthase	0.1099	0.4361	0.5834
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0422	0.0481	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0884	0.3131	0.4188
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0422	0.0481	0.5
Mycobacterium ulcerans	polyketide synthase	0.1167	0.4752	0.6357
Loa Loa (eye worm)	hypothetical protein	0.1845	0.8643	1
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium ulcerans	thioesterase	0.0915	0.3311	0.443
Echinococcus multilocularis	tyrosine protein kinase shark	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine kinase	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0422	0.0481	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.1099	0.4361	0.581
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0884	0.3131	0.4188
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Brugia malayi	SH2 domain containing protein	0.0422	0.0481	0.0481
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0789	0.2588	0.3461
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0422	0.0481	0.5
Toxoplasma gondii	type I fatty acid synthase, putative	0.0782	0.2547	0.3708
Mycobacterium leprae	Polyketide synthase Pks13	0.1642	0.7476	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.1167	0.4752	0.6337
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Brugia malayi	AMP-binding enzyme family protein	0.1026	0.3948	0.3948
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0625	0.1644	0.2199
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.1167	0.4752	0.6337
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0378	0.0229	0.0306
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.1065	0.4168	0.5576
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0422	0.0481	0.5
Mycobacterium ulcerans	Type I modular polyketide synthase	0.1099	0.4361	0.5834
Echinococcus granulosus	tyrosine protein kinase Blk	0.0422	0.0481	0.5
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine protein kinase shark	0.0422	0.0481	0.5
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0915	0.3311	0.4398
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.1065	0.4168	0.5576
Echinococcus multilocularis	c src tyrosine kinase	0.0422	0.0481	0.5
Brugia malayi	SH2 domain containing protein	0.0422	0.0481	0.0481
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0422	0.0481	0.5
Mycobacterium ulcerans	fatty acid synthase Fas	0.0345	0.0042	0.0056
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.1026	0.3948	0.4247
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0422	0.0481	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0726	0.2228	0.2981
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0898	0.3214	0.4299
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0444	0.061	0.0817
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.1099	0.4361	0.5834
Mycobacterium ulcerans	thioesterase TesA	0.0915	0.3311	0.443
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Onchocerca volvulus	Fatty acid synthase homolog	0.198	0.9416	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0422	0.0481	0.5
Brugia malayi	SRC-1	0.0422	0.0481	0.0481

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: CHEMBL2362049

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1751462