TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 687.866 | Formula: C36H57N5O8
H donors: 4 H acceptors: 5 LogP: 2.48 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(C2=O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)NCCN(C)C)OC)/C
InChi: 1S/C36H57N5O8/c1-22-18-26-31(37-14-16-40(5)6)28(42)21-27(33(26)44)39-35(45)23(2)12-11-13-29(47-9)34(49-36(46)38-15-17-41(7)8)25(4)20-24(3)32(43)30(19-22)48-10/h11-13,20-22,24,29-30,32,34,37,43H,14-19H2,1-10H3,(H,38,46)(H,39,45)/b13-11-,23-12+,25-20+/t22-,24+,29+,30+,32-,34+/m1/s1
InChiKey: SCGLFWNMEUVZSE-GSDOEUIWSA-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
Leishmania major	FKBP-type peptidyl-prolyl cis-trans isomerase, putative	0.0061	0.108	0.108
Schistosoma mansoni	fk506 binding protein	0.0061	0.108	0.108
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0061	0.108	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0209	0.0209
Leishmania major	peptidylprolyl isomerase-like protein	0.0445	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0044	0.0681	0.0681
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0419	0.0419
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0445	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0269	0.0269
Trichomonas vaginalis	fk506 binding protein, putative	0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0263	0.0263
Schistosoma mansoni	immunophilin	0.0384	0.8577	0.8577
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0044	0.0681	0.0681
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0445	1	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0445	1	1
Trichomonas vaginalis	fk506-binding protein, putative	0.0061	0.108	0.108
Schistosoma mansoni	hypothetical protein	0.0061	0.108	0.108
Onchocerca volvulus		0.0061	0.108	0.5
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0061	0.108	0.108
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0044	0.0681	0.0681
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0035	0.0473	0.0473
Echinococcus granulosus	FK506 binding protein 2	0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0681	0.0681
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-33	0.0061	0.108	0.108
Leishmania major	fk506-binding protein 1-like protein	0.0445	1	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0532	0.0532
Trypanosoma cruzi	target of rapamycin kinase 3	0.0035	0.0473	0.0473
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0044	0.0681	0.0681
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0472	0.0472
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0269	0.0269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.021	0.021
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0445	1	1
Echinococcus granulosus	FK506 binding protein 8 38 kDa	0.0061	0.108	0.108
Onchocerca volvulus		0.0061	0.108	0.5
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0061	0.108	0.0427
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0445	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0269	0.0269
Trypanosoma brucei	hypothetical protein, conserved	0.0061	0.108	0.108
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0061	0.108	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0419	0.0419
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0021	0.0141	0.0141
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0061	0.108	0.0427
Echinococcus multilocularis	FK506 binding protein 8, 38 kDa	0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0344	0.0344
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0044	0.0681	0.0681
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0322	0.0322
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0044	0.0681	0.0681
Trypanosoma cruzi	macrophage infectivity potentiator, precursor, putative	0.0061	0.108	0.108
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0384	0.8577	0.8577
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0061	0.108	0.0427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0472	0.0472
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.021	0.021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0209	0.0209
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0419	0.0419
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0061	0.108	0.5
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0445	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0472	0.0472
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0445	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0384	0.8577	0.8577
Trypanosoma brucei	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0061	0.108	0.108
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0044	0.0681	0.0681
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0472	0.0472
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0419	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0681	0.0681
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0472	0.0472
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0445	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0445	1	1
Leishmania major	peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative	0.0061	0.108	0.108
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0445	1	1
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-13	0.0061	0.108	0.108
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0061	0.108	0.0427
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0061	0.108	1
Trichomonas vaginalis	fk506-binding protein, putative	0.0061	0.108	0.108
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0445	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0044	0.0681	0.0681
Loa Loa (eye worm)	phosphatidylinositol 3	0.0044	0.0681	0.0681
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-30	0.0061	0.108	0.108
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0445	1	1
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0445	1	1
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0445	1	1
Schistosoma mansoni	immunophilin	0.0445	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0419	0.0419
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0445	1	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0445	1	1
Toxoplasma gondii	peptidyl-prolyl isomerase FKBP12, putative	0.0061	0.108	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13	0.0061	0.108	0.108
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0035	0.0473	0.0473
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0681	0.0681
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0061	0.108	0.5
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0061	0.108	0.5
Leishmania major	peptidyl-prolyl cis-trans isomerase, putative	0.0061	0.108	0.108
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0061	0.108	0.108
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0061	0.108	1
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0445	1	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0445	1	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0061	0.108	0.108
Echinococcus multilocularis		0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0419	0.0419
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0445	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0044	0.0681	0.0681
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.021	0.021
Trichomonas vaginalis	immunophilin, putative	0.0445	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0445	1	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30	0.0061	0.108	0.108
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0061	0.108	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0044	0.0681	0.0681
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0018	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0061	0.108	0.108
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33	0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.021	0.021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0263	0.0263
Loa Loa (eye worm)	FKBP5 protein	0.0445	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.108	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0419	0.0419
Schistosoma mansoni	immunophilin	0.0445	1	1
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0061	0.108	0.0427
Trichomonas vaginalis	fk506-binding protein, putative	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0384	0.8577	0.8577
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0209	0.0209
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0445	1	1
Giardia lamblia	Hypothetical protein	0.0061	0.108	0.0427
Echinococcus multilocularis	fk506 binding protein	0.0445	1	1
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0445	1	1
Trypanosoma brucei	macrophage infectivity potentiator, precursor, putative	0.0061	0.108	0.108

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 460 nM	Cytotoxicity against SKBr3 cells	ChEMBL.	16165354
IC50 (functional)	= 460 nM	Cytotoxicity against SKBr3 cells	ChEMBL.	16165354
Kd (binding)	> 100 uM	Binding affinity for human heat shock protein 90 in scintillation proximity assay	ChEMBL.	16165354
Kd (binding)	> 100 uM	Binding affinity for human heat shock protein 90 in scintillation proximity assay	ChEMBL.	16165354

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16165354

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: CHEMBL198726

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 345310