TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.524 | Formula: C23H31N5O3
H donors: 3 H acceptors: 4 LogP: 2.13 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2c1cccn2)C(C)C)C
InChi: 1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)/t15-,19-,20-/m0/s1
InChiKey: PUQVAXDZGUENDK-YSSFQJQWSA-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	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	AMPK beta subunit	0.0057	0.1267	0.1267
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.169	0.1061
Echinococcus granulosus	inhibitor of apoptosis protein	0.0065	0.169	0.169
Giardia lamblia	5-AMP-activated protein kinase, beta-1 subunit	0.0057	0.1267	0.1635
Brugia malayi	5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein	0.0057	0.1267	0.0605
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Trypanosoma cruzi	SNF1-related protein kinase regulatory subunit beta, putative	0.0057	0.1267	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0734	0.0032
Plasmodium falciparum	serine/threonine protein kinase KIN	0.0046	0.0734	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Echinococcus granulosus	AMPK beta subunit	0.0057	0.1267	0.1267
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0065	0.169	0.169
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	0.169	0.1061
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0237	1	1
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	0.0106	0.3654	0.3654
Schistosoma mansoni	serine/threonine protein kinase	0.0046	0.0734	0.0734
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	0.169	0.1061
Echinococcus granulosus	serine:threonine kinase SAD 1	0.0046	0.0734	0.0734
Schistosoma mansoni	hypothetical protein	0.0065	0.169	0.169
Brugia malayi	putative serine/threonine kinase SADA gamma	0.0046	0.0734	0.0032
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Echinococcus multilocularis	serine:threonine kinase SAD 1	0.0046	0.0734	0.0734
Schistosoma mansoni	inhibitor of apoptosis protein	0.0065	0.169	0.169
Schistosoma mansoni	protein kinase subunit gamma	0.0113	0.3992	0.3992
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0046	0.0734	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0046	0.0734	0.0734
Schistosoma mansoni	protein kinase subunit beta	0.0057	0.1267	0.1267
Toxoplasma gondii	histone kinase SNF1, putative	0.0046	0.0734	1
Onchocerca volvulus	Deterin homolog	0.0065	0.169	1
Plasmodium vivax	serine/threonine protein kinase KIN, putative	0.0046	0.0734	0.5
Loa Loa (eye worm)	5'-AMP-activated protein kinase	0.0057	0.1267	0.0605
Brugia malayi	loechrig isoform VII	0.0113	0.3992	0.3537
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0065	0.169	0.169
Loa Loa (eye worm)	loechrig isoform VII	0.0113	0.3992	0.3537
Leishmania major	hypothetical protein, conserved	0.0057	0.1267	1
Schistosoma mansoni	serine/threonine protein kinase	0.0046	0.0734	0.0734
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0065	0.169	0.169
Loa Loa (eye worm)	CAMK/CAMKL/BRSK protein kinase	0.0046	0.0734	0.0032
Loa Loa (eye worm)	CAMK/CAMKL/AMPK protein kinase	0.0237	1	1
Onchocerca volvulus		0.0065	0.169	1
Trypanosoma brucei	5'-AMP-activated protein kinase subunit beta	0.0057	0.1267	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Brugia malayi	5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein	0.0057	0.1267	0.0605
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	0.0113	0.3992	0.3992
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0065	0.169	0.169
Trypanosoma cruzi	5'-AMP-activated protein kinase subunit beta, putative	0.0057	0.1267	1
Schistosoma mansoni	serine/threonine protein kinase	0.0046	0.0734	0.0734
Echinococcus granulosus	5' AMP activated protein kinase subunit gamma	0.0113	0.3992	0.3992
Loa Loa (eye worm)	hypothetical protein	0.0065	0.169	0.1061
Giardia lamblia	5-AMP-activated protein kinase, gamma-1 subunit	0.0113	0.3992	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Echinococcus granulosus	5' AMP activated protein kinase catalytic	0.0237	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0734	0.5
Echinococcus multilocularis	5' AMP activated protein kinase catalytic	0.0237	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.91 uM	Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay	ChEMBL.	21680182
Ki (binding)	= 12.71 uM	Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay	ChEMBL.	21680182
Ratio Ki (binding)	= 7	Selectivity ratio of Ki for XIAP BIR3 domain to Ki for XIAP BIR2 domain	ChEMBL.	21680182

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: CHEMBL1617726

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 1474774