TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.595 | Formula: C28H34N4O3
H donors: 3 H acceptors: 3 LogP: 2.81 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]2N(C1=O)[C@@H](CC2)C(=O)N[C@@H]1CCCc2c1cccc2)C
InChi: 1S/C28H34N4O3/c1-17(29-2)26(33)31-23-16-19-9-4-6-12-21(19)24-14-15-25(32(24)28(23)35)27(34)30-22-13-7-10-18-8-3-5-11-20(18)22/h3-6,8-9,11-12,17,22-25,29H,7,10,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,22+,23-,24+,25-/m0/s1
InChiKey: YKDUDNBQXZHFLC-MMXROVNTSA-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	X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase	Starlite/ChEMBL	References
Homo sapiens	baculoviral IAP repeat containing 3	Starlite/ChEMBL	References
Homo sapiens	baculoviral IAP repeat containing 2	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
Schistosoma mansoni	regulator of G protein signaling	0.095	0.1452	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0424	0.0536	0.0536
Schistosoma mansoni	axis inhibition protein axin	0.095	0.1452	0.1452
Echinococcus granulosus	plexin a4	0.1187	0.1864	0.2233
Echinococcus multilocularis	beta adrenergic receptor kinase	0.4492	0.7618	0.9128
Schistosoma mansoni	axis inhibition protein axin	0.095	0.1452	0.1452
Schistosoma mansoni	hypothetical protein	0.0424	0.0536	0.0536
Echinococcus granulosus	regulator of G protein signaling 3	0.095	0.1452	0.174
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0009	0.0009
Brugia malayi	hypothetical protein	0.0424	0.0536	0.0527
Entamoeba histolytica	hypothetical protein	0.095	0.1452	1
Loa Loa (eye worm)	hypothetical protein	0.0424	0.0536	0.0536
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0163	0.0082	0.0073
Trichomonas vaginalis	conserved hypothetical protein	0.095	0.1452	1
Entamoeba histolytica	protein kinase domain containing protein	0.0249	0.0231	0.0824
Loa Loa (eye worm)	hypothetical protein	0.1001	0.154	0.154
Trichomonas vaginalis	conserved hypothetical protein	0.095	0.1452	1
Loa Loa (eye worm)	hypothetical protein	0.0186	0.0121	0.0121
Brugia malayi	A-kinase anchor protein 10, precursor	0.095	0.1452	0.1444
Brugia malayi	plexin A	0.1187	0.1864	0.1856
Echinococcus multilocularis	exocyst complex component 2	0.0186	0.0121	0.0145
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.095	0.1452	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0009	0.0009
Brugia malayi	Regulator of G protein signaling domain containing protein	0.095	0.1452	0.1444
Schistosoma mansoni	plexin	0.1001	0.154	0.154
Echinococcus granulosus	semaphorin 5B	0.0424	0.0536	0.0642
Echinococcus multilocularis	axis inhibition protein axin	0.095	0.1452	0.174
Schistosoma mansoni	z-protein (S1r protein)	0.095	0.1452	0.1452
Loa Loa (eye worm)	hypothetical protein	0.095	0.1452	0.1452
Entamoeba histolytica	hypothetical protein	0.095	0.1452	1
Schistosoma mansoni	nephrin	0.0122	0.0009	0.0009
Loa Loa (eye worm)	PXA domain-containing protein	0.095	0.1452	0.1452
Schistosoma mansoni	regulator of G protein signaling	0.095	0.1452	0.1452
Echinococcus multilocularis	Regulator of G protein signaling 20	0.095	0.1452	0.174
Echinococcus multilocularis	regulator of G protein signaling 7	0.095	0.1452	0.174
Entamoeba histolytica	tyrosin kinase, putative	0.0249	0.0231	0.0824
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0009	0.0009
Schistosoma mansoni	hypothetical protein	0.0186	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.023	0.0198	0.0198
Onchocerca volvulus		0.1001	0.154	1
Brugia malayi	PXA domain containing protein	0.095	0.1452	0.1444
Brugia malayi	Sema domain containing protein	0.0424	0.0536	0.0527
Brugia malayi	Plexin repeat family protein	0.1001	0.154	0.1532
Brugia malayi	regulator of G-protein signaling egl-10	0.095	0.1452	0.1444
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0163	0.0082	0.0098
Loa Loa (eye worm)	hypothetical protein	0.095	0.1452	0.1452
Trichomonas vaginalis	conserved hypothetical protein	0.095	0.1452	1
Echinococcus granulosus	twitchin	0.014	0.0041	0.0049
Echinococcus multilocularis	hypothetical protein	0.0424	0.0536	0.0642
Entamoeba histolytica	hypothetical protein	0.095	0.1452	1
Echinococcus granulosus	beta-adrenergic receptor kinase	0.4492	0.7618	0.9128
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.491	0.8346	0.8346
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.491	0.8346	0.8346
Echinococcus granulosus	regulator of G protein signaling 3	0.095	0.1452	0.174
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0163	0.0082	0.0082
Schistosoma mansoni	inhibitor of apoptosis protein	0.0163	0.0082	0.0082
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.4492	0.7618	0.7618
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0179	0.011	0.01
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0163	0.0082	0.0098
Echinococcus multilocularis	axis inhibition protein axin	0.095	0.1452	0.174
Schistosoma mansoni	serine/threonine protein kinase	0.586	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.095	0.1452	1
Loa Loa (eye worm)	hypothetical protein	0.0186	0.0121	0.0121
Schistosoma mansoni	cell adhesion molecule	0.0122	0.0009	0.0009
Brugia malayi	Regulator of G protein signaling domain containing protein	0.095	0.1452	0.1444
Echinococcus granulosus	expressed protein	0.095	0.1452	0.174
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0082	0.0082
Loa Loa (eye worm)	TK/ALK protein kinase	0.0324	0.0362	0.0362
Brugia malayi	IPT/TIG domain containing protein	0.0186	0.0121	0.0112
Loa Loa (eye worm)	hypothetical protein	0.095	0.1452	0.1452
Schistosoma mansoni	semaphorin 5-related	0.0424	0.0536	0.0536
Echinococcus multilocularis	regulator of G protein signaling	0.095	0.1452	0.174
Brugia malayi	hypothetical protein	0.095	0.1452	0.1444
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.095	0.1452	1
Echinococcus multilocularis	expressed protein	0.095	0.1452	0.174
Schistosoma mansoni	serine/threonine protein kinase	0.4492	0.7618	0.7618
Loa Loa (eye worm)	hypothetical protein	0.095	0.1452	0.1452
Schistosoma mansoni	fibrocystin l	0.0186	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0424	0.0536	0.0536
Loa Loa (eye worm)	sema domain-containing protein	0.0424	0.0536	0.0536
Echinococcus granulosus	inhibitor of apoptosis protein	0.0163	0.0082	0.0098
Loa Loa (eye worm)	hypothetical protein	0.095	0.1452	0.1452
Echinococcus multilocularis	regulator of G protein signaling 7	0.095	0.1452	0.174
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0163	0.0082	0.0098
Onchocerca volvulus		0.0424	0.0536	0.3114
Brugia malayi	Sema domain containing protein	0.0424	0.0536	0.0527
Echinococcus multilocularis	transcription factor collier	0.0186	0.0121	0.0145
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.491	0.8346	0.8344
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.095	0.1452	0.1452
Echinococcus multilocularis	semaphorin 5B	0.0424	0.0536	0.0642
Echinococcus granulosus	semaphorin 1A	0.0424	0.0536	0.0642
Echinococcus granulosus	regulator of G protein signaling 7	0.095	0.1452	0.174
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.491	0.8346	1
Echinococcus granulosus	Regulator of G protein signaling 20	0.095	0.1452	0.174
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.3542	0.5964	0.7146
Loa Loa (eye worm)	hypothetical protein	0.095	0.1452	0.1452
Echinococcus granulosus	roundabout 2	0.0122	0.0009	0.0011
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.095	0.1452	0.1452
Echinococcus granulosus	regulator of G protein signaling 7	0.095	0.1452	0.174
Echinococcus multilocularis	roundabout 2	0.0122	0.0009	0.0011
Loa Loa (eye worm)	plexin A	0.1187	0.1864	0.1864
Echinococcus granulosus	axis inhibition protein axin	0.095	0.1452	0.174
Brugia malayi	hypothetical protein	0.0424	0.0536	0.0527
Echinococcus multilocularis	plexin a4	0.1187	0.1864	0.2233
Schistosoma mansoni	hypothetical protein	0.0186	0.0121	0.0121
Brugia malayi	Probable exocyst complex component Sec5	0.0186	0.0121	0.0112
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.095	0.1452	0.174
Brugia malayi	regulator of G-protein signaling rgs-7	0.095	0.1452	0.1444
Brugia malayi	PXA domain containing protein	0.095	0.1452	0.1444
Schistosoma mansoni	hypothetical protein	0.0577	0.0802	0.0802
Brugia malayi	Protein kinase domain containing protein	0.0324	0.0362	0.0353
Loa Loa (eye worm)	hypothetical protein	0.0186	0.0121	0.0121
Schistosoma mansoni	hypothetical protein	0.0163	0.0082	0.0082
Schistosoma mansoni	hypothetical protein	0.0424	0.0536	0.0536
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0163	0.0082	0.0073
Brugia malayi	DNA-binding protein LAG-1	0.0186	0.0121	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0186	0.0121	0.0121
Schistosoma mansoni	regulator of G protein signaling	0.095	0.1452	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0424	0.0536	0.0536
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.095	0.1452	0.1452
Trichomonas vaginalis	conserved hypothetical protein	0.095	0.1452	1
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.095	0.1452	0.174
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0577	0.0802	0.0802
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.586	1	1
Echinococcus granulosus	axis inhibition protein axin	0.095	0.1452	0.174
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0179	0.011	0.011
Schistosoma mansoni	serine/threonine protein kinase	0.4492	0.7618	0.7618
Schistosoma mansoni	regulator of G protein signaling	0.095	0.1452	0.1452
Trichomonas vaginalis	conserved hypothetical protein	0.095	0.1452	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.095	0.1452	0.174
Schistosoma mansoni	regulator of G protein signaling	0.095	0.1452	0.1452
Brugia malayi	hypothetical protein	0.095	0.1452	0.1444
Echinococcus multilocularis	regulator of G protein signaling 3	0.095	0.1452	0.174
Echinococcus granulosus	exocyst complex component 2	0.0186	0.0121	0.0145
Echinococcus granulosus	G protein coupled receptor kinase 1	0.3542	0.5964	0.7146
Loa Loa (eye worm)	sema domain-containing protein	0.0424	0.0536	0.0536
Schistosoma mansoni	plexin	0.0577	0.0802	0.0802
Loa Loa (eye worm)	RGS-3 protein	0.095	0.1452	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0424	0.0536	0.0536
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.491	0.8346	1
Echinococcus granulosus	transcription factor collier	0.0186	0.0121	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0424	0.0536	0.0536

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 75 %	Induction of cell death in human MDA-MB-231 cells at 1 uM after 48 hrs by trypan blue assay	ChEMBL.	19012392
EC50 (functional)	= 1.4 uM	Antagonist activity at XIAP BIR3 in human MDA-MB-231 cell lysate assessed as recovery of dATP/cytochrome c-induced caspase 3/7 activation	ChEMBL.	19012392
IC50 (functional)	= 68 nM	Growth inhibition of human MDA-MB-231 cells after 4 days by WST8 assay	ChEMBL.	19012392
Ki (binding)	= 1.1 nM	Displacement of fluorescently tagged SMF5 from human cloned cIAP1 BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay	ChEMBL.	19012392
Ki (binding)	= 4.2 nM	Displacement of fluorescently tagged SMF5 from human cloned cIAP2 BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay	ChEMBL.	19012392
Ki (binding)	= 18 nM	Displacement of fluorescently tagged SMF5 from human cloned XIAP BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay	ChEMBL.	19012392

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19012392

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: CHEMBL516172

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 1012209