TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 578.623 | Formula: C29H37F3N4O5
H donors: 4 H acceptors: 5 LogP: 2.12 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.CNC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C)C
InChi: 1S/C27H36N4O3.C2HF3O2/c1-18(2)23(29-25(32)19(3)28-4)27(34)31-17-11-16-22(31)26(33)30-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21;3-2(4,5)1(6)7/h5-10,12-15,18-19,22-24,28H,11,16-17H2,1-4H3,(H,29,32)(H,30,33);(H,6,7)
InChiKey: AVTVYEPNVPJAGM-UHFFFAOYSA-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
Trypanosoma brucei	Eukaryotic translation initiation factor 4E type 5	0.0055	0.0651	0.0171
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0521	0.0521
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	0.0882	0.0882
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0521	0.0521
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E type 3	0.0055	0.0651	0.0651
Brugia malayi	isocitrate dehydrogenase	0.0048	0.0488	0.0488
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.0464	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0048	0.0488	0.0488
Giardia lamblia	hypothetical protein	0.0055	0.0651	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0048	0.0488	0.0488
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.0464	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0319	0.6693	0.6693
Schistosoma mansoni	hypothetical protein	0.0065	0.0882	0.0882
Echinococcus multilocularis	isocitrate dehydrogenase	0.0048	0.0488	0.0488
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0101	0.1697	0.1697
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0048	0.0488	0.0488
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0065	0.0882	0.0882
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0511	0.7856
Giardia lamblia	Translation elongation factor	0.0055	0.0651	0.5
Loa Loa (eye worm)	hypothetical protein	0.0328	0.6892	0.6892
Leishmania major	eukaryotic translation initiation factor-like	0.0464	1	1
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0464	1	1
Echinococcus granulosus	geminin	0.0184	0.3593	0.3593
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0521	0.0521
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0118	0.2082	0.1676
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0065	0.0882	0.0882
Brugia malayi	Latrophilin receptor protein 2	0.0101	0.1697	0.1697
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0464	1	1
Brugia malayi	hypothetical protein	0.0049	0.0511	0.0511
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-4	0.0055	0.0651	0.0171
Brugia malayi	hypothetical protein	0.0328	0.6892	0.6892
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0101	0.1697	0.1697
Leishmania major	hypothetical protein, conserved	0.0055	0.0651	0.0171
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0118	0.2082	0.2082
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0521	0.0521
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0118	0.2082	0.1676
Trypanosoma brucei	PAB1-binding protein , putative	0.0049	0.0511	0.0025
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0319	0.6693	0.6693
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0319	0.6693	0.6693
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0464	1	1
Trypanosoma cruzi	eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative	0.0055	0.0651	0.0171
Echinococcus multilocularis	carbonic anhydrase II	0.0118	0.2082	0.2082
Brugia malayi	Eukaryotic translation initiation factor 4E type 3, putative	0.0055	0.0651	0.0651
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0101	0.1697	0.1697
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0048	0.0488	0.0488
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0521	0.0521
Echinococcus multilocularis	GPCR, family 2	0.0101	0.1697	0.1697
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0048	0.0488	0.0488
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.0511	0.0511
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0511	0.0025
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0521	0.0521
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0048	0.0488	0.0488
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0101	0.1697	0.1697
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0048	0.0488	0.0488
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0511	0.0025
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0065	0.0882	0.0882
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.0511	0.1432
Onchocerca volvulus		0.0328	0.6892	1
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-2	0.0055	0.0651	0.0171
Schistosoma mansoni	hypothetical protein	0.0101	0.1697	0.1697
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.0464	1	1
Brugia malayi	eukaryotic translation initiation factor 4E-1	0.0055	0.0651	0.0651
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-3	0.0055	0.0651	0.0171
Toxoplasma gondii	hypothetical protein	0.0055	0.0651	0.0651
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0464	1	1
Leishmania major	carbonic anhydrase-like protein	0.0118	0.2082	0.1676
Leishmania major	hypothetical protein, conserved	0.0049	0.0511	0.0025
Schistosoma mansoni	hypothetical protein	0.0101	0.1697	0.1697
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0464	1	1
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.0464	1	1
Echinococcus granulosus	GPCR family 2	0.0101	0.1697	0.1697
Loa Loa (eye worm)	transcription factor SMAD2	0.0364	0.7727	0.7727
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.0464	1	1
Echinococcus granulosus	eukaryotic translation initiation factor 4E type	0.0055	0.0651	0.0651
Schistosoma mansoni	hypothetical protein	0.0101	0.1697	0.1697
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0521	0.0521
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0511	0.0511
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0118	0.2082	0.2082
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-4	0.0055	0.0651	0.0171
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0048	0.0488	0.7498
Brugia malayi	hypothetical protein	0.0032	0.0112	0.0112
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0101	0.1697	0.1697
Loa Loa (eye worm)	hypothetical protein	0.0319	0.6693	0.6693
Loa Loa (eye worm)	MH2 domain-containing protein	0.0364	0.7727	0.7727
Plasmodium falciparum	eukaryotic translation initiation factor 4E	0.0055	0.0651	1
Plasmodium falciparum	eukaryotic translation initiation factor 4E, putative	0.0055	0.0651	1
Onchocerca volvulus	Deterin homolog	0.0065	0.0882	0.0371
Echinococcus multilocularis	geminin	0.0184	0.3593	0.3593
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0055	0.0651	0.0651
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0118	0.2082	0.2082
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0464	1	1
Echinococcus granulosus	carbonic anhydrase II	0.0118	0.2082	0.2082
Trypanosoma cruzi	eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative	0.0055	0.0651	0.0171
Schistosoma mansoni	hypothetical protein	0.0218	0.4381	0.4381
Leishmania major	hypothetical protein, conserved	0.0055	0.0651	0.0171
Schistosoma mansoni	hypothetical protein	0.0184	0.3593	0.3593
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0464	1	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0118	0.2082	0.2082
Echinococcus granulosus	inhibitor of apoptosis protein	0.0065	0.0882	0.0882
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0882	0.0882
Leishmania major	eukaryotic translation initiation factor-like protein	0.0464	1	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0048	0.0488	0.5
Loa Loa (eye worm)	translation initiation factor 4E	0.0464	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0055	0.0651	1
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	0.0882	0.0882
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E type 5, putative	0.0055	0.0651	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0882	0.0882
Onchocerca volvulus		0.0065	0.0882	0.0371
Trypanosoma brucei	carbonic anhydrase-like protein	0.0118	0.2082	0.1676
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-4	0.0055	0.0651	0.0171
Loa Loa (eye worm)	carbonic anhydrase 3	0.0118	0.2082	0.2082
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0048	0.0488	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0218	0.4381	0.4381
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E-1	0.0055	0.0651	0.0651
Leishmania major	eukaryotic translation initiation factor, putative	0.0055	0.0651	0.0171
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0101	0.1697	0.1697
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0521	0.0521
Plasmodium vivax	translation initiation factor 4E, putative	0.0055	0.0651	1
Leishmania major	eukaryotic translation initiation factor 4e, putative	0.0055	0.0651	0.0171
Schistosoma mansoni	inhibitor of apoptosis protein	0.0065	0.0882	0.0882
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0464	1	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0118	0.2082	0.2082
Brugia malayi	Isocitrate dehydrogenase	0.0048	0.0488	0.0488
Schistosoma mansoni	hypothetical protein	0.0101	0.1697	0.1697
Giardia lamblia	Hypothetical protein	0.0055	0.0651	0.5
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-3	0.0055	0.0651	0.0171
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0521	0.0521
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0464	1	1
Schistosoma mansoni	hypothetical protein	0.0184	0.3593	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1697	0.1697
Toxoplasma gondii	isocitrate dehydrogenase	0.0048	0.0488	0.0488
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0511	0.7856
Brugia malayi	MH2 domain containing protein	0.0364	0.7727	0.7727
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E type 5, putative	0.0055	0.0651	0.0171
Giardia lamblia	Hypothetical protein	0.0055	0.0651	0.5
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0065	0.0882	0.0882
Brugia malayi	latrophilin 2 splice variant baaae	0.0218	0.4381	0.4381

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.3 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)	= 3.9 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: CHEMBL1449198

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 1327296