TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 964.115 | Formula: C48H69N9O12
H donors: 10 H acceptors: 12 LogP: -0.33 Rotable bonds: 31
Rule of 5 violations (Lipinski): 4
SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)C(C)C)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N)C
InChi: 1S/C48H69N9O12/c1-26(2)22-34(52-41(61)33(49)23-31-16-18-32(59)19-17-31)42(62)53-35(24-30-12-8-7-9-13-30)47(67)57-21-11-14-36(57)43(63)50-25-38(60)56-20-10-15-37(56)44(64)54-39(27(3)4)45(65)55-40(29(6)58)46(66)51-28(5)48(68)69/h7-9,12-13,16-19,26-29,33-37,39-40,58-59H,10-11,14-15,20-25,49H2,1-6H3,(H,50,63)(H,51,66)(H,52,61)(H,53,62)(H,54,64)(H,55,65)(H,68,69)/t28-,29+,33-,34-,35-,36-,37-,39-,40-/m0/s1
InChiKey: HAYOYRSSBOQNRB-FBVJLLGXSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	major histocompatibility complex, class I, A	Starlite/ChEMBL	References

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
Loa Loa (eye worm)	phosphatidylinositol 3	0.0109	0.0405	0.3726
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1567	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0109	0.0405	0.3726
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0069	0.0138	0.0465
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0109	0.0405	0.3726
Loa Loa (eye worm)	phosphatidylinositol 3	0.0109	0.0405	0.3726
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0445	0.4095
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0109	0.0405	0.0405
Toxoplasma gondii	hypothetical protein	0.0115	0.0445	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0109	0.0405	0.3146
Leishmania major	hypothetical protein, conserved	0.0569	0.3432	1
Echinococcus granulosus	carbonic anhydrase	0.0115	0.0445	0.0445
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0092	0.2269
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0109	0.0405	0.3146
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0109	0.0405	0.3146
Loa Loa (eye worm)	carbonic anhydrase 3	0.0213	0.1088	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Echinococcus granulosus	carbonic anhydrase II	0.0213	0.1088	0.1088
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0069	0.0138	0.131
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0109	0.0405	0.3146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0062	0.0092	0.0845
Echinococcus multilocularis	carbonic anhydrase	0.0115	0.0445	0.0445
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0115	0.0445	0.4095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Echinococcus multilocularis	carbonic anhydrase II	0.0213	0.1088	0.1088
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0115	0.0445	0.4095
Echinococcus multilocularis	serine protein kinase ATM	0.0062	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0109	0.0405	0.3146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0092	0.2269
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0138	0.1271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0213	0.1088	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Schistosoma mansoni	carbonic anhydrase-related	0.0115	0.0445	0.4095
Schistosoma mansoni	carbonic anhydrase	0.0115	0.0445	0.4095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0092	0.2269
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.0138	0.3411
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0213	0.1088	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0213	0.1088	0.311
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0109	0.0405	0.3726
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0109	0.0405	0.0978
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0445	0.4095
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0092	0.0845
Schistosoma mansoni	carbonic anhydrase-related	0.0115	0.0445	0.4095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Leishmania major	carbonic anhydrase-like protein	0.0213	0.1088	0.2255
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0213	0.1088	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0062	0.0092	0.0845
Plasmodium falciparum	carbonic anhydrase	0.0115	0.0445	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0109	0.0405	0.0978
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0109	0.0405	0.0978
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0213	0.1088	0.311
Echinococcus multilocularis	carbonic anhydrase	0.0115	0.0445	0.0445
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0062	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0109	0.0405	0.8864
Schistosoma mansoni	hypothetical protein	0.0115	0.0445	0.4095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.0138	0.3411
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0109	0.0405	0.0405
Giardia lamblia	GTOR	0.0109	0.0405	0.5
Echinococcus granulosus	carbonic anhydrase	0.0115	0.0445	0.0445
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0115	0.0445	0.4095
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0115	0.0445	0.4095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0115	0.0445	0.4095
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0115	0.0445	0.4095
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0109	0.0405	0.0405
Echinococcus multilocularis	carbonic anhydrase	0.0115	0.0445	0.0445
Echinococcus granulosus	serine protein kinase ATM	0.0062	0.0092	0.0092
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0062	0.0092	0.0092
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0109	0.0405	0.3726
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0445	0.4095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Echinococcus granulosus	carbonic anhydrase	0.0115	0.0445	0.0445
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0109	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0213	0.1088	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0062	0.0092	0.0845
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0405	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0109	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0092	0.2269
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0109	0.0405	0.0978
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0062	0.0092	0.0845
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0213	0.1088	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0548	0.3294	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0109	0.0405	0.0405
Schistosoma mansoni	carbonic anhydrase-related	0.0115	0.0445	0.4095
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0213	0.1088	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.495	MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)	ChEMBL.	11606121
Log IC50 (binding)	= 8.49500000000001	MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)	ChEMBL.	11606121

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

No external resources registered for this compound

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 402616