TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 728.955 | Formula: C41H64N2O9
H donors: 1 H acceptors: 4 LogP: 6.28 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1OC(=O)/C(=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2CCCCc1ccccc1)C)C)(C)OC)/C
InChi: 1S/C41H64N2O9/c1-12-32-41(8)35(43(39(47)52-41)21-17-16-20-30-18-14-13-15-19-30)29(6)33(44)27(4)24-40(7,48-11)36(25(2)22-26(3)37(46)50-32)51-38-34(45)31(42(9)10)23-28(5)49-38/h13-15,18-19,22,25,27-29,31-32,34-36,38,45H,12,16-17,20-21,23-24H2,1-11H3/b26-22+/t25-,27+,28+,29-,31-,32+,34+,35+,36+,38-,40-,41+/m0/s1
InChiKey: BTNJPUBMFYVTEW-BUTNRRCISA-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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Trichomonas vaginalis	glutaminase, putative	0.0306	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0089	0.2658	1
Trypanosoma brucei	hypothetical protein, conserved	0.0018	0.0263	0.0909
Echinococcus granulosus	dna polymerase kappa	0.0089	0.2658	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Leishmania major	DNA polymerase eta, putative	0.0047	0.1228	0.4648
Trypanosoma brucei	DNA damage repair protein, putative	0.0018	0.0263	0.0909
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0059	0.165	0.1349
Trypanosoma cruzi	DNA damage repair protein, putative	0.0018	0.0263	0.0909
Mycobacterium ulcerans	DNA polymerase IV	0.0089	0.2658	0.246
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0059	0.165	0.1425
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0067	0.19	0.724
Toxoplasma gondii	peptidylprolyl isomerase	0.0037	0.0875	0.7121
Echinococcus granulosus	bloom syndrome protein	0.0051	0.1357	0.4369
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0029	0.0625	0.5092
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0348	0.2832
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0348	0.2832
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0034	0.0801	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0904	0.0368
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.1002	0.2832
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0027	0.0557	0.2057
Trichomonas vaginalis	rotamase, putative	0.0037	0.0875	0.0337
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.1002	0.2832
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Trypanosoma brucei	unspecified product	0.0041	0.1026	0.3805
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0089	0.2658	0.2225
Mycobacterium ulcerans	glutaminase	0.0306	1	1
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0348	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0154	0.4864	0.4679
Echinococcus granulosus	flap endonuclease 1	0.0029	0.0625	0.1202
Loa Loa (eye worm)	RecQ helicase	0.0051	0.1357	0.1046
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0067	0.19	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0089	0.2658	1
Wolbachia endosymbiont of Brugia malayi	parvulin-like peptidyl-prolyl isomerase, PPID	0.0011	0.0023	0.5
Echinococcus multilocularis	bloom syndrome protein	0.0051	0.1357	0.4369
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0037	0.0904	0.0577
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0045	0.1148	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0089	0.2658	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0027	0.0557	0.2024
Trypanosoma cruzi	DNA polymerase eta, putative	0.0047	0.1228	0.4574
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0029	0.0625	0.2286
Brugia malayi	Bloom's syndrome protein homolog	0.0051	0.1357	0.1046
Brugia malayi	ImpB/MucB/SamB family protein	0.0088	0.2616	0.2349
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.1276	0.4754
Loa Loa (eye worm)	glutaminase	0.0306	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0088	0.2616	0.9839
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0037	0.0875	0.3231
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0348	0.0961
Leishmania major	DNA polymerase kappa, putative	0.0018	0.0263	0.0924
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0059	0.165	0.5637
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0059	0.165	0.5637
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0089	0.2658	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0051	0.1357	0.0848
Entamoeba histolytica	Flap nuclease, putative	0.0029	0.0625	0.3791
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Entamoeba histolytica	hypothetical protein	0.004	0.1002	0.6073
Trypanosoma brucei	DNA polymerase IV, putative	0.0082	0.2408	0.9051
Loa Loa (eye worm)	glutaminase 2	0.0306	1	1
Trichomonas vaginalis	rotamase, putative	0.0037	0.0904	0.0368
Plasmodium falciparum	flap endonuclease 1	0.0029	0.0625	0.4096
Trypanosoma brucei	DNA polymerase eta, putative	0.0088	0.2616	0.9839
Trypanosoma brucei	DNA damage repair protein, putative	0.0018	0.0263	0.0909
Echinococcus multilocularis	dna polymerase kappa	0.0089	0.2658	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1271	0.0956
Trichomonas vaginalis	flap endonuclease-1, putative	0.0029	0.0625	0.0073
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0089	0.2658	1
Brugia malayi	polk-prov protein	0.0048	0.1271	0.0956
Brugia malayi	ImpB/MucB/SamB family protein	0.0059	0.165	0.1349
Loa Loa (eye worm)	flap endonuclease-1	0.0029	0.0625	0.0288
Trypanosoma brucei	unspecified product	0.0041	0.1026	0.3805
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0047	0.1228	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Brugia malayi	hypothetical protein	0.004	0.1002	0.0678
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0059	0.165	0.1425
Trypanosoma cruzi	hypothetical protein, conserved	0.0018	0.0263	0.0909
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.1271	0.4734
Mycobacterium ulcerans	DNA polymerase IV	0.0089	0.2658	0.246
Echinococcus multilocularis	flap endonuclease 1	0.0029	0.0625	0.1202
Giardia lamblia	Flap structure-specific endonuclease	0.0029	0.0625	0.2215
Leishmania major	DNA polymerase eta, putative	0.0088	0.2616	1
Giardia lamblia	DINP protein human, muc B family	0.0067	0.19	1
Echinococcus granulosus	expressed protein	0.0037	0.0904	0.2409
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0034	0.0787	0.6405
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.1271	0.4734
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0018	0.0263	0.2139
Trypanosoma brucei	hypothetical protein, conserved	0.0018	0.0263	0.0909
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.1276	0.4754
Trypanosoma cruzi	DNA damage repair protein, putative	0.0018	0.0263	0.0909
Entamoeba histolytica	hypothetical protein	0.004	0.1002	0.6073
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0037	0.0875	0.3284
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0029	0.0625	0.2323
Trichomonas vaginalis	DNA helicase recq1, putative	0.0051	0.1357	0.0848
Echinococcus multilocularis	expressed protein	0.0037	0.0904	0.2409
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Entamoeba histolytica	hypothetical protein	0.004	0.1002	0.6073
Schistosoma mansoni	hypothetical protein	0.004	0.1002	0.0759
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.1276	0.4754
Schistosoma mansoni	flap endonuclease-1	0.0026	0.0531	0.0275
Plasmodium vivax	flap endonuclease 1, putative	0.0029	0.0625	0.6745
Schistosoma mansoni	DNA polymerase eta	0.0088	0.2616	0.2416
Entamoeba histolytica	hypothetical protein	0.004	0.1002	0.6073
Leishmania major	DNA polymerase kappa, putative	0.0067	0.19	0.724
Toxoplasma gondii	PPIC-type PPIASE domain-containing protein	0.0011	0.0023	0.019
Leishmania major	DNA damage repair protein, putative	0.0018	0.0263	0.0924
Trypanosoma brucei	unspecified product	0.0082	0.2408	0.9051
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0026	0.0513	0.4175
Echinococcus multilocularis	dna polymerase eta	0.0088	0.2616	0.9817
Schistosoma mansoni	blooms syndrome DNA helicase	0.004	0.0995	0.0753
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0089	0.2658	1
Schistosoma mansoni	glutaminase	0.0306	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0067	0.19	0.7123
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0037	0.0875	0.3231
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0348	0.052
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0027	0.0557	0.2024
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0037	0.0875	0.5301
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0029	0.0625	0.2286
Entamoeba histolytica	recQ family helicase, putative	0.0027	0.0557	0.3373
Echinococcus granulosus	dna polymerase eta	0.0088	0.2616	0.9817
Trypanosoma cruzi	hypothetical protein, conserved	0.0018	0.0263	0.0909
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0059	0.165	1
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0348	0.0087
Brugia malayi	Flap endonuclease-1	0.0029	0.0625	0.0288
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0037	0.0904	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2616	0.2349
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0037	0.0875	0.3231
Trypanosoma brucei	chrX additional, unordered contigs	0.0018	0.0263	0.0909
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.1002	0.0759
Trypanosoma brucei	DNA polymerase kappa, putative	0.0089	0.2658	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0089	0.2658	0.2225
Schistosoma mansoni	rotamase	0.0037	0.0904	0.0659

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	0 mg ml-1	In vitro antibacterial activity against ATCC6303 strain of S. pneumoniae; NT= not tested	ChEMBL.	9572890
MIC (functional)	0 mg ml-1	In vitro antibacterial activity against 5649 strain of S. pneumoniae; NT= not tested	ChEMBL.	9572890
MIC (functional)	0 mg ml-1	In vitro antibacterial activity against 5979 strain of S. pneumoniae; NT= not tested	ChEMBL.	9572890
MIC (functional)	= 0.02 mg ml-1	In vitro antibacterial activity against EES61 strain of S. pyogenes	ChEMBL.	9572890
MIC (functional)	= 0.39 mg ml-1	In vitro antibacterial activity against 6538P strain of S. aureus	ChEMBL.	9572890
MIC (functional)	= 0.39 mg ml-1	In vitro antibacterial activity against A5177 strain of S. aureus	ChEMBL.	9572890
MIC (functional)	= 0.39 mg ml-1	In vitro antibacterial activity against PIU 2548 strain of S. pyogenes	ChEMBL.	9572890
MIC (functional)	= 12.5 mg ml-1	In vitro antibacterial activity against 930 strain of S. pyogenes	ChEMBL.	9572890
MIC (functional)	= 32 mg ml-1	In vitro antibacterial activity against DILL strain of Haemophilus influenzae.	ChEMBL.	9572890
MIC (functional)	= 50 mg ml-1	In vitro antibacterial activity against A-5278 strain of S. aureus	ChEMBL.	9572890

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: CHEMBL47106

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 64100