TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 539.623 | Formula: C28H37N5O6
H donors: 5 H acceptors: 6 LogP: 1.17 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)CCC(=O)N)C.OC=O
InChi: 1S/C27H35N5O4.CH2O2/c1-18(29-2)25(34)30-21(15-16-23(28)33)27(36)32-17-9-14-22(32)26(35)31-24(19-10-5-3-6-11-19)20-12-7-4-8-13-20;2-1-3/h3-8,10-13,18,21-22,24,29H,9,14-17H2,1-2H3,(H2,28,33)(H,30,34)(H,31,35);1H,(H,2,3)/t18-,21-,22-;/m0./s1
InChiKey: WBKCVLCWODPEEA-OVXWWNFRSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase	Starlite/ChEMBL	No 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.6387	0.6387
Schistosoma mansoni	inhibitor of apoptosis protein	0.0065	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.2862	0.2862
Echinococcus granulosus	lamin	0.0029	0.2862	0.2862
Loa Loa (eye worm)	hypothetical protein	0.0029	0.2862	0.2862
Echinococcus multilocularis	musashi	0.0029	0.2862	0.2862
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0065	1	1
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0065	1	1
Onchocerca volvulus		0.0065	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.6387	0.6387
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	1	1
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0065	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.6387	0.6387
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.2862	0.2646
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0065	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.6387	0.4938
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2761	0.2761
Echinococcus multilocularis	lamin	0.0029	0.2862	0.2862
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.6387	0.6387
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.6387	0.6387
Echinococcus granulosus	intermediate filament protein	0.0029	0.2862	0.2862
Schistosoma mansoni	hypothetical protein	0.0065	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.6387	0.6277
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.6387	0.4938
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.2862	0.2862
Brugia malayi	intermediate filament protein	0.0029	0.2862	0.2646
Onchocerca volvulus	Deterin homolog	0.0065	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	1	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0294	0.0294
Echinococcus multilocularis	lamin dm0	0.0029	0.2862	0.2862
Echinococcus granulosus	inhibitor of apoptosis protein	0.0065	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.6387	0.4938
Echinococcus granulosus	lamin dm0	0.0029	0.2862	0.2862

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.8 uM	PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]	ChEMBL.	No reference
IC50 (binding)	= 4.8 uM	PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]	ChEMBL.	No reference

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: CHEMBL1332859

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1242958