TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 564.629 | Formula: C30H36N4O7
H donors: 3 H acceptors: 5 LogP: 2.71 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)CNC(=O)[C@H]1N(CCC21CC2)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1
InChi: 1S/C30H36N4O7/c1-2-40-25(36)19-31-27(37)26-30(13-14-30)15-16-34(26)28(38)23(17-21-9-5-3-6-10-21)33-24(35)18-32-29(39)41-20-22-11-7-4-8-12-22/h3-12,23,26H,2,13-20H2,1H3,(H,31,37)(H,32,39)(H,33,35)/t23-,26+/m0/s1
InChiKey: DDFJQTIWAIINAR-JYFHCDHNSA-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

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
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1595	0.3664
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0102	0.0119
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.015	0.288	0.3871
Echinococcus granulosus	lamin	0.0028	0.0401	0.0467
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0167	0.3226	0.2107
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0287	0.5695	0.4984
Brugia malayi	beta-lactamase	0.0078	0.1417	0.3249
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0037	0.0044
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0476	0.0555
Toxoplasma gondii	hypothetical protein	0.0051	0.0866	0.4143
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0316	0.6282	1
Schistosoma mansoni	hypothetical protein	0.0428	0.857	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0287	0.5695	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.1417	0.1653
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0133	0.0225
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0476	0.0555
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1417	0.3245
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0087	0.1595	0.1861
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0438	0.0943
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0078	0.1417	0.3245
Echinococcus multilocularis	dnaJ subfamily B	0.0428	0.857	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0439	0.0512
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0087	0.1595	0.3668
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0065	0.115	0.1342
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0802	0.0936
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0802	0.1804
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0078	0.1417	0.1653
Echinococcus multilocularis	lamin dm0	0.0028	0.0401	0.0467
Onchocerca volvulus		0.003	0.0438	0.0083
Echinococcus granulosus	beta LACTamase domain containing family member	0.0078	0.1417	0.1653
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0401	0.0854
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1417	0.3245
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0316	0.6282	1
Echinococcus granulosus	intermediate filament protein	0.0028	0.0401	0.0467
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0476	0.0555
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.015	0.288	0.3008
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0401	0.0854
Schistosoma mansoni	apoptosis regulator bax	0.0087	0.1595	0.1861
Trichomonas vaginalis	set domain proteins, putative	0.0249	0.4902	1
Brugia malayi	beta-lactamase family protein	0.0078	0.1417	0.3249
Echinococcus granulosus	cpg binding protein	0.0032	0.0473	0.0552
Onchocerca volvulus		0.0078	0.1417	0.2257
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0138	0.2642	1
Echinococcus multilocularis	cpg binding protein	0.0032	0.0473	0.0552
Brugia malayi	CXXC zinc finger family protein	0.003	0.0438	0.0948
Brugia malayi	beta-lactamase family protein	0.0078	0.1417	0.3249
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1417	0.3245
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0802	0.0936
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0133	0.023
Schistosoma mansoni	cpg binding protein	0.0032	0.0473	0.0552
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0087	0.1595	0.1861
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.1417	0.1234
Schistosoma mansoni	lamin	0.0028	0.0401	0.0467
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0316	0.6282	1
Schistosoma mansoni	hypothetical protein	0.0087	0.1595	0.1861
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0401	0.0854
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0401	0.086
Toxoplasma gondii	ABC1 family protein	0.0078	0.1417	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.015	0.288	0.3871
Echinococcus multilocularis	musashi	0.0028	0.0401	0.0467
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1417	0.3245
Trypanosoma brucei	hypothetical protein, conserved	0.0078	0.1417	0.1234
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0054	0.0931	0.0358
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0802	0.0936
Brugia malayi	Pre-SET motif family protein	0.0219	0.4288	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0802	0.1799
Leishmania major	mitochondrial DNA polymerase beta	0.0316	0.6282	1
Onchocerca volvulus		0.0032	0.0476	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0092	0.0128
Trypanosoma brucei	beta lactamase	0.0138	0.2642	0.3441
Schistosoma mansoni	hypothetical protein	0.0087	0.1595	0.1861
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0476	0.0555
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0138	0.2642	0.1427
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1417	0.3245
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.1417	0.1234
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0476	0.0555
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0802	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1417	0.3245
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0102	0.0152
Echinococcus granulosus	dnaJ subfamily B	0.0428	0.857	1
Onchocerca volvulus		0.0078	0.1417	0.2257
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0078	0.1417	0.3249
Mycobacterium ulcerans	lipoprotein LpqF	0.0138	0.2642	0.2864
Onchocerca volvulus		0.0078	0.1417	0.2257
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0401	0.0467
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0087	0.1595	0.1861
Onchocerca volvulus		0.0249	0.4902	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0802	0.0936
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.1417	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0802	0.0936
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0037	0.0044
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.1417	0.1653
Schistosoma mansoni	cpg binding protein	0.0032	0.0473	0.0552
Schistosoma mansoni	lamin	0.0028	0.0401	0.0467
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0476	0.0555
Loa Loa (eye worm)	beta-lactamase	0.0078	0.1417	0.3245
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0476	0.1031
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0087	0.1595	0.1861
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0102	0.0119
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0058	0.1011	0.5687
Loa Loa (eye worm)	apoptosis regulator protein	0.0087	0.1595	0.3664
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0219	0.4288	1
Echinococcus granulosus	lamin dm0	0.0028	0.0401	0.0467
Schistosoma mansoni	cpg binding protein	0.003	0.0438	0.0511
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0476	0.0555
Brugia malayi	intermediate filament protein	0.0028	0.0401	0.086
Loa Loa (eye worm)	hypothetical protein	0.0028	0.039	0.083
Schistosoma mansoni	hypothetical protein	0.0087	0.1595	0.1861
Mycobacterium ulcerans	hypothetical protein	0.0167	0.3226	0.4228
Echinococcus multilocularis	lamin	0.0028	0.0401	0.0467
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0087	0.1595	0.1861
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0802	0.0936
Brugia malayi	Pre-SET motif family protein	0.0032	0.0476	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0092	0.0128

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Compound was tested for substrate specificity of human proline-4-hydroxylase; Not a substrate	ChEMBL.	9871723
IC50 (binding)	uM	Compound was tested for inhibition of the enzyme human proline-4-hydroxylase; No inhibition	ChEMBL.	9871723

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: CHEMBL2370203

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 1742272