TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 906.001 | Formula: C47H58F3N7O8
H donors: 4 H acceptors: 6 LogP: 7.16 Rotable bonds: 22
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
InChi: 1S/C47H58F3N7O8/c1-27(2)39(53-45(62)64-5)43(60)55-25-7-9-37(55)41(58)51-32-17-11-29(12-18-32)35-23-24-36(57(35)34-21-15-31(16-22-34)47(48,49)50)30-13-19-33(20-14-30)52-42(59)38-10-8-26-56(38)44(61)40(28(3)4)54-46(63)65-6/h11-22,27-28,35-40H,7-10,23-26H2,1-6H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t35-,36-,37-,38-,39-,40-/m0/s1
InChiKey: PWKZAUICDSDAPM-UNHORJANSA-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)	variant SH3 domain-containing protein	0.0035	0.0031	0.0029
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0029	0.0002	0.0002
Schistosoma mansoni	tyrosine kinase	0.0051	0.0108	0.0122
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0029	0.0003	0.0001
Trypanosoma brucei	protein kinase, putative	0.041	0.1832	0.5
Echinococcus granulosus	tyrosine kinase	0.0029	0.0003	0.0001
Schistosoma mansoni	amine GPCR	0.0029	0.0002	0.0002
Echinococcus granulosus	c src tyrosine kinase	0.0051	0.0108	0.0119
Echinococcus multilocularis	tyrosine kinase	0.0029	0.0003	0.0001
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0029	0.0003	0.0001
Schistosoma mansoni	hypothetical protein	0.0029	0.0002	0.0002
Brugia malayi	SH2 domain containing protein	0.0029	0.0003	0.0003
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0029	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0031	0.0029
Echinococcus multilocularis	NCK adaptor protein	0.0044	0.0077	0.0085
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0051	0.0108	0.0119
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0044	0.0077	0.0087
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0044	0.0077	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0077	0.0075
Brugia malayi	Protein kinase domain containing protein	0.0029	0.0003	0.0003
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Schistosoma mansoni	myosin xvIII	0.0029	0.0002	0.0002
Echinococcus multilocularis	G protein coupled receptor 139	0.1874	0.886	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	amine GPCR	0.0029	0.0002	0.0002
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.041	0.1832	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.041	0.1832	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0051	0.0108	0.0119
Schistosoma mansoni	opsin-like receptor	0.0029	0.0002	0.0002
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0051	0.0108	0.0119
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0044	0.0077	0.0085
Brugia malayi	Protein kinase domain containing protein	0.0029	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.2112	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0051	0.0108	0.0119
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0051	0.0108	0.0119
Echinococcus granulosus	tyrosine kinase	0.0029	0.0003	0.0001
Trichomonas vaginalis	CMGC family protein kinase	0.041	0.1832	0.5
Schistosoma mansoni	neuropeptide receptor	0.0029	0.0002	0.0002
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.041	0.1832	0.5
Brugia malayi	SRC-1	0.0051	0.0108	0.0577
Echinococcus granulosus	NCK adaptor protein	0.0044	0.0077	0.0085
Schistosoma mansoni	nck2/grb4	0.0044	0.0077	0.0087
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.041	0.1832	0.1831
Schistosoma mansoni	neuropeptide receptor	0.0029	0.0002	0.0002
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.1237	0.58	0.6545
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.041	0.1832	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	development and differentiation-enhancing factor ddef	0.0034	0.0028	0.0032
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0051	0.0108	0.0119
Echinococcus granulosus	tyrosine protein kinase Srms	0.0029	0.0003	0.0001
Schistosoma mansoni	neuropeptide f receptor 76f	0.0029	0.0002	0.0002
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Trichomonas vaginalis	CMGC family protein kinase	0.041	0.1832	0.5
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0029	0.0003	0.0001
Echinococcus granulosus	tyrosine protein kinase Blk	0.0029	0.0003	0.0001
Onchocerca volvulus		0.0029	0.0003	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.041	0.1832	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0051	0.0108	0.0119
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Giardia lamblia	Kinase, CMGC MAPK	0.041	0.1832	0.5
Schistosoma mansoni	histamine h1 receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.1237	0.58	0.6545
Schistosoma mansoni	tyrosine kinase	0.0029	0.0003	0.0003
Brugia malayi	SH2 domain containing protein	0.0029	0.0003	0.0003
Brugia malayi	Protein kinase domain containing protein	0.0029	0.0003	0.0003
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0029	0.0003	0.0001
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.2112	1	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0044	0.0077	0.0075
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0029	0.0002	0.0002
Echinococcus multilocularis	neuropeptide receptor	0.1874	0.886	1
Loa Loa (eye worm)	hypothetical protein	0.2112	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0051	0.0108	0.0119
Toxoplasma gondii	hypothetical protein	0.2112	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0029	0.0003	0.0001
Echinococcus multilocularis	mitogen activated protein kinase	0.041	0.1832	0.2066
Schistosoma mansoni	tyrosine kinase	0.0051	0.0108	0.0122
Schistosoma mansoni	hypothetical protein	0.0029	0.0002	0.0002
Brugia malayi	MAP kinase sur-1	0.041	0.1832	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	hypothetical protein	0.0029	0.0002	0.0002
Loa Loa (eye worm)	SRC-1	0.0051	0.0108	0.0106
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	adapter molecule crk	0.0044	0.0077	0.0087
Schistosoma mansoni	opsin-like receptor	0.0029	0.0002	0.0002
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0051	0.0108	0.0119
Schistosoma mansoni	neuropeptide receptor	0.1874	0.886	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0051	0.0108	0.0119
Echinococcus multilocularis	c src tyrosine kinase	0.0051	0.0108	0.0119
Schistosoma mansoni	adenoreceptor	0.0029	0.0002	0.0002
Brugia malayi	Variant SH3 domain containing protein	0.0044	0.0077	0.0412
Onchocerca volvulus		0.0029	0.0003	1
Schistosoma mansoni	amine GPCR	0.0029	0.0002	0.0002
Echinococcus granulosus	growth factor receptor bound protein 2	0.0044	0.0077	0.0085
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Echinococcus granulosus	mitogen activated protein kinase	0.041	0.1832	0.2066
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0003	0.0001
Loa Loa (eye worm)	TK protein kinase	0.0029	0.0003	0.0001
Echinococcus granulosus	arf GAP with SH3 domain ANK repeat and PH	0.0034	0.0028	0.003
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Schistosoma mansoni	hypothetical protein	0.0029	0.0002	0.0002
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Trichomonas vaginalis	CMGC family protein kinase	0.041	0.1832	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.041	0.1832	0.5
Onchocerca volvulus		0.0029	0.0003	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0054	0.0125	0.0139
Schistosoma mansoni	tyrosine kinase	0.0051	0.0108	0.0122
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0029	0.0002	0.0002
Echinococcus granulosus	mitogen activated protein kinase 3	0.041	0.1832	0.2066
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Onchocerca volvulus		0.0029	0.0003	1
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Brugia malayi	Variant SH3 domain containing protein	0.0035	0.0031	0.0159
Echinococcus multilocularis	mitogen activated protein kinase 3	0.041	0.1832	0.2066
Schistosoma mansoni	growth hormone secretagogue receptor	0.0029	0.0002	0.0002
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0051	0.0108	0.0119
Brugia malayi	hypothetical protein	0.0029	0.0003	0.0003
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0051	0.0108	0.0119
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0029	0.0002	0.0002
Onchocerca volvulus		0.0029	0.0003	1
Schistosoma mansoni	biogenic amine receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Schistosoma mansoni	tyrosine kinase	0.1215	0.5695	0.6427
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0029	0.0002	0.0002
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0029	0.0003	0.0001
Brugia malayi	protein-tyrosine kinase	0.0029	0.0003	0.0003
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	biogenic amine receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0029	0.0002	0.0002
Entamoeba histolytica	hypothetical protein	0.0034	0.0028	1
Brugia malayi	Protein kinase domain containing protein	0.0029	0.0003	0.0003
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0051	0.0108	0.0122
Schistosoma mansoni	growth factor receptor-bound protein	0.0044	0.0077	0.0087
Brugia malayi	Sex muscle abnormal protein 5	0.0044	0.0077	0.0412
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0051	0.0108	0.0119
Brugia malayi	Tyrosine-protein kinase abl-1	0.0051	0.0108	0.0577
Schistosoma mansoni	amine GPCR	0.0029	0.0002	0.0002
Echinococcus multilocularis	tyrosine protein kinase shark	0.0029	0.0003	0.0001
Echinococcus granulosus	tyrosine protein kinase shark	0.0029	0.0003	0.0001
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0051	0.0108	0.0119
Echinococcus multilocularis	arf GAP with SH3 domain, ANK repeat and PH	0.0034	0.0028	0.003
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0051	0.0108	0.0119
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0029	0.0002	0.0002
Echinococcus granulosus	neuropeptide receptor	0.1874	0.886	1
Schistosoma mansoni	serine/threonine protein kinase	0.041	0.1832	0.2068
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.041	0.1832	0.5
Schistosoma mansoni	biogenic amine receptor	0.0029	0.0002	0.0002
Onchocerca volvulus		0.0029	0.0003	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0029	0.0003	0.0001
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0051	0.0108	0.0119
Trichomonas vaginalis	CMGC family protein kinase	0.041	0.1832	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0029	0.0003	0.0001
Brugia malayi	Variant SH3 domain containing protein	0.0044	0.0077	0.0412
Schistosoma mansoni	neuropeptide F-like receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	tyrosine kinase	0.0051	0.0108	0.0122
Schistosoma mansoni	vav2	0.0035	0.0031	0.0035
Brugia malayi	Protein kinase domain containing protein	0.0029	0.0003	0.0003
Schistosoma mansoni	neuropeptide receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	opsin-like receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0029	0.0002	0.0002
Schistosoma mansoni	growth factor receptor-bound protein	0.0044	0.0077	0.0087
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0051	0.0108	0.0119
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0029	0.0003	0.0001
Loa Loa (eye worm)	TK/FER protein kinase	0.0029	0.0003	0.0001
Schistosoma mansoni	amine GPCR	0.0029	0.0002	0.0002

Activities

Activity type	Activity value	Assay description	Source	Reference
Stabilty (ADMET)	= 52 %	Metabolic stability in human liver microsomes assessed as compound remaining after 30 mins	ChEMBL.	24400777

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: CHEMBL3127320

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 1830273