TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 542.794 | Formula: C36H50N2O2
H donors: 1 H acceptors: 4 LogP: 9.44 Rotable bonds: 2
Rule of 5 violations (Lipinski): 2
SMILES: CC([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)Cc2nc3ccccc3nc2C1(C)C)C(=O)O)C
InChi: 1S/C36H50N2O2/c1-21(2)22-14-17-36(31(39)40)19-18-34(6)23(29(22)36)12-13-28-33(5)20-26-30(38-25-11-9-8-10-24(25)37-26)32(3,4)27(33)15-16-35(28,34)7/h8-11,21-23,27-29H,12-20H2,1-7H3,(H,39,40)/t22-,23+,27-,28+,29+,33-,34+,35+,36-/m0/s1
InChiKey: PZXBKLQKIPVVQC-ZHVKMDNCSA-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	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0713	0.0713
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0395	0.8518	0.8518
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0065	0.077	0.077
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0457	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0058	0.0602	0.0602
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0097	0.1525	0.1525
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0713	0.0713
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0097	0.1525	0.1525
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.1056	0.1056
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0457	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0097	0.1525	0.1525
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0937	0.0937
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-30	0.0063	0.0713	0.0713
Trichomonas vaginalis	immunophilin, putative	0.0457	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0097	0.1525	0.1525
Trichomonas vaginalis	fk506-binding protein, putative	0.0457	1	1
Schistosoma mansoni	immunophilin	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0713	0.0713
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0078	0.1058	0.1058
Onchocerca volvulus		0.0063	0.0713	0.5
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0063	0.0713	0.5
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0457	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0097	0.1525	0.1525
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0063	0.0713	0.5
Echinococcus multilocularis	FK506 binding protein 8, 38 kDa	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0058	0.0602	0.0602
Loa Loa (eye worm)	hypothetical protein	0.0395	0.8518	0.8518
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-13	0.0063	0.0713	0.0713
Onchocerca volvulus		0.0063	0.0713	0.5
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0457	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0468	0.0468
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0097	0.1525	0.1525
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.047	0.047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.1056	0.1056
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0097	0.1525	0.1525
Echinococcus multilocularis		0.0063	0.0713	0.0713
Schistosoma mansoni	immunophilin	0.0457	1	1
Schistosoma mansoni	immunophilin	0.0395	0.8518	0.8518
Echinococcus granulosus	FK506 binding protein 8 38 kDa	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.1525	0.1525
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0097	0.1525	0.0875
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0713	0.0713
Loa Loa (eye worm)	FKBP5 protein	0.0457	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.047	0.047
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13	0.0063	0.0713	0.0713
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0063	0.0713	0.0713
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0073	0.0937	1
Echinococcus multilocularis	fk506 binding protein	0.0457	1	1
Trypanosoma brucei	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0063	0.072	0.072
Leishmania major	peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0083	0.119	0.119
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0457	1	1
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0457	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0468	0.0468
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0097	0.1525	0.1525
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0078	0.1058	0.1058
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0046	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0937	0.0937
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0063	0.0713	0.5
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0457	1	1
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0457	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.1525	0.1525
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0058	0.0602	0.0602
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0063	0.0713	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0097	0.1525	0.0875
Schistosoma mansoni	fk506 binding protein	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0058	0.0588	0.0588
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.1056	0.1056
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0097	0.1525	0.1525
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.004	0.0184	0.0184
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0097	0.1525	0.1525
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0063	0.0713	0.5
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0457	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0058	0.0588	0.0588
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.047	0.047
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0457	1	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30	0.0063	0.0713	0.0713
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0457	1	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.1056	0.1056
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0468	0.0468
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0457	1	1
Schistosoma mansoni	hypothetical protein	0.0063	0.0713	0.0713
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0457	1	1
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0457	1	1
Leishmania major	FKBP-type peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.0713	0.0713
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33	0.0063	0.0713	0.0713
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-33	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0937	0.0937
Leishmania major	peptidylprolyl isomerase-like protein	0.0457	1	1
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0063	0.0713	0.0713
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0457	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.1525	0.1525
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0457	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0097	0.1525	0.1525
Trypanosoma cruzi	macrophage infectivity potentiator, precursor, putative	0.0063	0.0713	0.0713
Trypanosoma brucei	hypothetical protein, conserved	0.0063	0.0713	0.0713
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0457	1	1
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0457	1	1
Trypanosoma brucei	macrophage infectivity potentiator, precursor, putative	0.0063	0.0713	0.0713
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0937	0.0937
Trichomonas vaginalis	fk506-binding protein, putative	0.0063	0.0713	0.0713
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0457	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0078	0.1058	0.1058
Echinococcus granulosus	FK506 binding protein 2	0.0063	0.0713	0.0713
Trichomonas vaginalis	fk506-binding protein, putative	0.0063	0.0713	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.1056	0.1056
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0457	1	1
Trichomonas vaginalis	fk506 binding protein, putative	0.0063	0.0713	0.0713
Giardia lamblia	GTOR	0.0097	0.1525	0.0875
Leishmania major	fk506-binding protein 1-like protein	0.0457	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.047	0.047
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0457	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0457	1	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0395	0.8518	0.8518

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 99 umol/L	Cytotoxicity against B2-4 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 103 umol/L	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 103 umol/L	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 113 umol/L	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 113 umol/L	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 117 umol/L	Cytotoxicity against human Pgp-positive multidrug-resistant K562-tax cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 122 umol/L	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 122 umol/L	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 123 umol/L	Cytotoxicity against human HT29 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 123 umol/L	Cytotoxicity against human HT29 cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 124 umol/L	Cytotoxicity against human CEM cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 124 umol/L	Cytotoxicity against human CEM cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 148 umol/L	Cytotoxicity against human U87-Mg cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 198 umol/L	Cytotoxicity against daunorubicin-resistant CEM-DNR-bulk cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 198 umol/L	Cytotoxicity against daunorubicin-resistant CEM-DNR-bulk cells after 72 hrs by MTT assay	ChEMBL.	17371067

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

PubChem: 16216881

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 418859