TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 704.738 | Formula: C37H39F3N6O5
H donors: 5 H acceptors: 4 LogP: 6.11 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: NC(=N)Nc1ccc(cc1)CC(C(=O)C(F)(F)F)NC(=O)[C@H](c1ccc2c(c1)cccc2)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChi: 1S/C37H39F3N6O5/c1-36(2,3)51-35(50)45-29(20-22-9-5-4-6-10-22)32(48)46-30(26-16-15-24-11-7-8-12-25(24)21-26)33(49)44-28(31(47)37(38,39)40)19-23-13-17-27(18-14-23)43-34(41)42/h4-18,21,28-30H,19-20H2,1-3H3,(H,44,49)(H,45,50)(H,46,48)(H4,41,42,43)/t28?,29-,30+/m1/s1
InChiKey: NGYXFSALIODLKO-ZECMKTFBSA-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
Rattus norvegicus	Plasminogen	Starlite/ChEMBL	References
Homo sapiens	kallikrein B, plasma (Fletcher factor) 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971

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	0.004	0.0304	0.1104
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0088	0.5
Brugia malayi	hypothetical protein	0.0132	0.1486	1
Toxoplasma gondii	microneme protein MIC17B	0.004	0.0304	0.039
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0304	0.1104
Loa Loa (eye worm)	hypothetical protein	0.004	0.0304	0.1104
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0088	0.014
Toxoplasma gondii	microneme protein MIC17A	0.004	0.0304	0.039
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0088	0.0121
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0012	0.002
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0304	0.039
Toxoplasma gondii	1,3(4)-beta-glucanase	0.004	0.0304	0.039
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Onchocerca volvulus		0.004	0.0304	0.0843
Loa Loa (eye worm)	TK/ROR protein kinase	0.0027	0.013	0.0447
Onchocerca volvulus		0.004	0.0304	0.0843
Schistosoma mansoni	hypothetical protein	0.0223	0.2657	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0285
Leishmania major	hypothetical protein, conserved	0.0223	0.2657	0.3783
Schistosoma mansoni	hypothetical protein	0.0183	0.2136	0.794
Onchocerca volvulus		0.004	0.0304	0.0843
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0088	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0285
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Loa Loa (eye worm)	hypothetical protein	0.004	0.0304	0.1104
Onchocerca volvulus		0.004	0.0304	0.0843
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0012	0.5
Onchocerca volvulus		0.004	0.0304	0.0843
Leishmania major	squalene synthase, putative	0.0552	0.6878	1
Onchocerca volvulus	Huntingtin homolog	0.0132	0.1486	0.5444
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0304	0.039
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0088	0.0121
Echinococcus granulosus	Squalene phytoene synthase	0.0223	0.2657	1
Toxoplasma gondii	hypothetical protein	0.004	0.0304	0.039
Toxoplasma gondii	subtilisin SUB12	0.004	0.0304	0.039
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Loa Loa (eye worm)	hypothetical protein	0.004	0.0304	0.1104
Leishmania major	hypothetical protein, conserved	0.0027	0.013	0.0063
Loa Loa (eye worm)	hypothetical protein	0.004	0.0304	0.1104
Onchocerca volvulus		0.004	0.0304	0.0843
Loa Loa (eye worm)	hypothetical protein	0.004	0.0304	0.1104
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0304	0.039
Toxoplasma gondii	microneme protein MIC17C	0.004	0.0304	0.039
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0088	0.014
Mycobacterium ulcerans	phytoene synthase, CrtB	0.0503	0.6245	1
Schistosoma mansoni	hypothetical protein	0.0183	0.2136	0.794
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0027	0.013	0.0447
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0121
Onchocerca volvulus		0.004	0.0304	0.0843
Toxoplasma gondii	microneme protein MIC4	0.004	0.0304	0.039
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0088	0.0121
Loa Loa (eye worm)	hypothetical protein	0.004	0.0304	0.1104
Onchocerca volvulus		0.004	0.0304	0.0843
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0088	0.5
Onchocerca volvulus		0.004	0.0304	0.0843
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.4582	1
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0304	0.1104
Echinococcus multilocularis	Squalene phytoene synthase	0.0223	0.2657	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1486	0.5574
Onchocerca volvulus		0.004	0.0304	0.0843
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0304	0.039
Echinococcus multilocularis	geminin	0.0183	0.2136	0.2032
Echinococcus granulosus	geminin	0.0183	0.2136	0.794
Toxoplasma gondii	PAN/Apple domain-containing protein	0.004	0.0304	0.039
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Trypanosoma cruzi	phytoene synthase, putative	0.0223	0.2657	0.3744
Onchocerca volvulus		0.004	0.0304	0.0843
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Onchocerca volvulus	Huntingtin homolog	0.0132	0.1486	0.5444
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.4582	1
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0304	0.1104
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0121
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0088	0.0121
Toxoplasma gondii	hypothetical protein	0.004	0.0304	0.039
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0304	0.1104
Plasmodium falciparum	cysteine repeat modular protein 1	0.0027	0.013	1
Trypanosoma brucei	squalene synthase, putative	0.0552	0.6878	0.5
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0027	0.013	1
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.0503	0.6245	1
Trypanosoma cruzi	squalene synthase, putative	0.0552	0.6878	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0088	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1486	0.5574
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.0223	0.2657	1
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0304	0.1104
Loa Loa (eye worm)	hypothetical protein	0.0223	0.2657	1
Onchocerca volvulus		0.0027	0.013	0.0167
Brugia malayi	Kringle domain containing protein	0.0027	0.013	0.0306
Trypanosoma cruzi	squalene synthase, putative	0.0552	0.6878	1
Toxoplasma gondii	microneme protein, putative	0.004	0.0304	0.039
Brugia malayi	PAN domain containing protein	0.004	0.0304	0.1548
Brugia malayi	Protein kinase domain containing protein	0.0027	0.013	0.0306

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.06 uM	Inhibitory activity of compound against Plasmin (HP)	ChEMBL.	10091673
Ki (binding)	= 0.089 uM	Inhibitory activity of compound against human plasma Kallikrein (PK)	ChEMBL.	10091673
Ki (binding)	= 223 uM	Inhibitory activity of compound against Tissue Kallikrein (TK)	ChEMBL.	10091673

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: CHEMBL1160808

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 1141569