TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1045.24 | Formula: C54H72N14O8
H donors: 11 H acceptors: 8 LogP: 2.88 Rotable bonds: 37
Rule of 5 violations (Lipinski): 3
SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCc1ccc2c(c1)cccc2)Cc1ccccc1)C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)C)CCCNC(=N)N
InChi: 1S/C54H72N14O8/c1-33(2)46(51(75)66-43(31-35-12-5-4-6-13-35)48(72)59-28-25-36-19-20-37-14-7-8-15-39(37)30-36)67-47(71)38-21-23-40(24-22-38)63-49(73)41(16-9-26-60-53(55)56)65-50(74)44-18-11-29-68(44)52(76)42(17-10-27-61-54(57)58)64-45(70)32-62-34(3)69/h4-8,12-15,19-24,30,33,41-44,46H,9-11,16-18,25-29,31-32H2,1-3H3,(H,59,72)(H,62,69)(H,63,73)(H,64,70)(H,65,74)(H,66,75)(H,67,71)(H4,55,56,60)(H4,57,58,61)/t41-,42-,43-,44-,46-/m0/s1
InChiKey: DUQZZEPRGGQTRJ-MUIHRTSISA-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

No curated genes were found associated with this compound

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
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.033	0.0498
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0182	0.0827
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.6488	0.9779
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.033	0.1504
Trichomonas vaginalis	set domain proteins, putative	0.0257	0.5744	0.8656
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.033	0.033
Echinococcus granulosus	geminin	0.0168	0.3699	0.3664
Brugia malayi	ImpB/MucB/SamB family protein	0.0048	0.0962	0.145
Schistosoma mansoni	cpg binding protein	0.0031	0.0564	0.0564
Trypanosoma brucei	unspecified product	0.0021	0.033	0.1504
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.029	0.6488	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0608	0.0555
Echinococcus granulosus	dna polymerase kappa	0.0021	0.033	0.0276
Toxoplasma gondii	histone lysine methyltransferase SET1	0.006	0.1229	1
Onchocerca volvulus		0.0033	0.0608	0.0084
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.033	0.033
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0096	0.0145
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.029	0.6488	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.033	0.1504
Onchocerca volvulus		0.0257	0.5744	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0608	0.0608
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0102	0.2195	0.3149
Plasmodium vivax	SET domain protein, putative	0.0033	0.0608	0.096
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0182	0.0827
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0102	0.2195	0.3029
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0608	0.0608
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.033	0.0479
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.2195	0.3296
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.033	0.0276
Giardia lamblia	Fructose-bisphosphate aldolase	0.029	0.6488	1
Trypanosoma brucei	unspecified product	0.0014	0.0182	0.0827
Trypanosoma cruzi	polo-like protein kinase, putative	0.0102	0.2195	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.033	0.1504
Loa Loa (eye worm)	glutaminase	0.0296	0.6634	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.6488	0.9779
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.033	0.0276
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0608	0.0555
Schistosoma mansoni	serine/threonine protein kinase	0.0102	0.2195	0.2195
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.2195	0.3296
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Schistosoma mansoni	hypothetical protein	0.0168	0.3699	0.3699
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0608	0.0608
Giardia lamblia	Kinase, PLK	0.0102	0.2195	0.3384
Echinococcus multilocularis	cpg binding protein	0.0033	0.0605	0.0552
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Schistosoma mansoni	cpg binding protein	0.0033	0.0605	0.0605
Trypanosoma cruzi	polo-like protein kinase, putative	0.0102	0.2195	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.033	0.0498
Echinococcus granulosus	cpg binding protein	0.0033	0.0605	0.0552
Giardia lamblia	DINP protein human, muc B family	0.0021	0.033	0.0509
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0099	0.0149
Leishmania major	DNA polymerase eta, putative	0.0034	0.0632	0.2879
Brugia malayi	Pre-SET motif family protein	0.0033	0.0608	0.0916
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0067	0.139	0.139
Brugia malayi	Pre-SET motif family protein	0.0226	0.5031	0.7583
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.033	0.0276
Brugia malayi	serine/threonine-protein kinase plk-2	0.0102	0.2195	0.3309
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.6488	0.9779
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0099	0.0044
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.033	0.0479
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0034	0.0632	0.5144
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0608	0.0916
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0142	0.3093	0.4605
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0608	0.0555
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Schistosoma mansoni	hypothetical protein	0.0168	0.3699	0.3699
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.033	0.0498
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0608	0.0608
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.2195	0.3296
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.2195	0.3296
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.6488	0.9779
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0102	0.2195	0.3309
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0283	0.633	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0034	0.0632	0.2879
Leishmania major	DNA polymerase eta, putative	0.0048	0.0962	0.4384
Mycobacterium leprae	PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC	0.0283	0.633	1
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0283	0.633	1
Trypanosoma brucei	polo-like protein kinase	0.0102	0.2195	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0102	0.2195	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0048	0.0962	0.4384
Echinococcus multilocularis	dnaJ subfamily B	0.0443	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0051	0.1012	0.1508
Loa Loa (eye worm)	glutaminase 2	0.0296	0.6634	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0182	0.0827
Schistosoma mansoni	kinase	0.0052	0.1043	0.1043
Echinococcus multilocularis	dna polymerase eta	0.0048	0.0962	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0962	0.145
Schistosoma mansoni	DNA polymerase eta	0.0048	0.0962	0.0962
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.033	0.0498
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0283	0.633	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0102	0.2195	0.2151
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Trypanosoma brucei	unspecified product	0.0014	0.0182	0.0827
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.2195	0.3296
Schistosoma mansoni	cpg binding protein	0.0033	0.0605	0.0605
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0099	0.0044
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0031	0.0564	0.085
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.6488	0.9779
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.6488	0.9779
Treponema pallidum	fructose-bisphosphate aldolase	0.029	0.6488	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0226	0.5031	0.7583
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.033	0.1504
Trypanosoma brucei	DNA polymerase eta, putative	0.0048	0.0962	0.4384
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0565	0.0512
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.2195	0.3296
Mycobacterium ulcerans	glutaminase	0.0296	0.6634	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0102	0.2195	0.2151
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.2195	0.3296
Brugia malayi	glutaminase DH11.1	0.0296	0.6634	1
Brugia malayi	CXXC zinc finger family protein	0.0031	0.0564	0.085
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0142	0.3093	0.4663
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0283	0.633	0.9543
Echinococcus multilocularis	geminin	0.0168	0.3699	0.3664
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0608	0.4946
Trichomonas vaginalis	CAMK family protein kinase	0.0051	0.1012	0.1508
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Echinococcus granulosus	dna polymerase eta	0.0048	0.0962	0.0912
Trichomonas vaginalis	glutaminase, putative	0.0296	0.6634	1
Schistosoma mansoni	glutaminase	0.0296	0.6634	0.6634
Schistosoma mansoni	hypothetical protein	0.0443	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.6488	0.9779
Leishmania major	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.6488	0.9779
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.033	0.1504
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0056	0.0056

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 36 uM	Inhibition of Akt after 1 hr by fluorescence polarization assay	ChEMBL.	17276059
IC50 (binding)	= 36 uM	Inhibition of Akt after 1 hr by fluorescence polarization assay	ChEMBL.	17276059

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 455760