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
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0422	0.0481	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0422	0.0481	0.5
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.1099	0.4361	0.4361
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0422	0.0481	0.5
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0378	0.0229	0.0306
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.1167	0.4752	0.6357
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0422	0.0481	0.5
Mycobacterium leprae	Probable polyketide synthase Pks1	0.1167	0.4752	0.6337
Loa Loa (eye worm)	acyl carrier protein	0.0505	0.096	0.0587
Echinococcus multilocularis	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 Fps85D	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine kinase	0.0422	0.0481	0.5
Brugia malayi	SH2 domain containing protein	0.0422	0.0481	0.0481
Mycobacterium ulcerans	Type I modular polyketide synthase	0.1099	0.4361	0.5834
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.1026	0.3948	0.528
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0345	0.0042	0.0056
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.1099	0.4361	0.5834
Mycobacterium ulcerans	polyketide synthase	0.1167	0.4752	0.6357
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0625	0.1644	0.2199
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine kinase	0.0422	0.0481	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.1167	0.4752	0.6357
Brugia malayi	AMP-binding enzyme family protein	0.1026	0.3948	0.3948
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0726	0.2228	0.2981
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.1642	0.7476	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0884	0.3131	0.4155
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0726	0.2228	0.2941
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0713	0.2149	0.2574
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.1099	0.4361	0.5834
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.1026	0.3948	0.4247
Onchocerca volvulus	Fatty acid synthase homolog	0.198	0.9416	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Loa Loa (eye worm)	hypothetical protein	0.0615	0.1592	0.1361
Brugia malayi	hypothetical protein	0.0422	0.0481	0.0481
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0422	0.0481	0.5
Mycobacterium ulcerans	polyketide synthase	0.1099	0.4361	0.5834
Echinococcus granulosus	tyrosine protein kinase Srms	0.0422	0.0481	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.1099	0.4361	0.581
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Loa Loa (eye worm)	fatty acid synthase	0.1084	0.4277	0.4651
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.1167	0.4752	0.6357
Brugia malayi	Tyrosine-protein kinase abl-1	0.0422	0.0481	0.0481
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Mycobacterium ulcerans	polyketide synthase Pks9	0.0726	0.2228	0.2981
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.1065	0.4168	0.5576
Echinococcus granulosus	tyrosine protein kinase shark	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.1099	0.4361	0.581
Brugia malayi	protein-tyrosine kinase	0.0422	0.0481	0.0481
Mycobacterium ulcerans	thioesterase TesA	0.0915	0.3311	0.443
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.1099	0.4361	0.5834
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium ulcerans	thioesterase	0.0915	0.3311	0.443
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0884	0.3131	0.4188
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0422	0.0481	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0422	0.0481	0.5
Brugia malayi	SH2 domain containing protein	0.0422	0.0481	0.0481
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0422	0.0481	0.5
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0422	0.0481	0.5
Onchocerca volvulus		0.1912	0.9025	0.9562
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0444	0.061	0.0817
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0422	0.0481	0.5
Loa Loa (eye worm)	hypothetical protein	0.1845	0.8643	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.1099	0.4361	0.5834
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0422	0.0481	0.5
Mycobacterium leprae	Polyketide synthase Pks13	0.1642	0.7476	1
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.1167	0.4752	0.6337
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0422	0.0481	0.5
Mycobacterium ulcerans	fatty acid synthase Fas	0.0345	0.0042	0.0056
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.1167	0.4752	0.6357
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0422	0.0481	0.5
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Toxoplasma gondii	type I fatty acid synthase, putative	0.0782	0.2547	0.3708
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0915	0.3311	0.443
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0915	0.3311	0.4398
Echinococcus granulosus	tyrosine protein kinase Blk	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0789	0.2588	0.3461
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0898	0.3214	0.4299
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0422	0.0481	0.5
Mycobacterium ulcerans	Type I modular polyketide synthase	0.1099	0.4361	0.5834
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0884	0.3131	0.4188
Echinococcus multilocularis	tyrosine protein kinase shark	0.0422	0.0481	0.5
Toxoplasma gondii	type I fatty acid synthase, putative	0.1167	0.4752	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.1065	0.4168	0.5576
Schistosoma mansoni	tyrosine kinase	0.0422	0.0481	0.5
Echinococcus granulosus	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
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Brugia malayi	SRC-1	0.0422	0.0481	0.0481
Brugia malayi	Protein kinase domain containing protein	0.0422	0.0481	0.0481
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.1167	0.4752	0.6337
Onchocerca volvulus		0.1026	0.3948	0.388
Mycobacterium ulcerans	polyketide synthase Pks13	0.1642	0.7476	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.1167	0.4752	0.6357
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0422	0.0481	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.1642	0.7476	1

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