TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 594.66 | Formula: C27H39N4O7PS
H donors: 3 H acceptors: 5 LogP: 3.78 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)[C@@H](NP(=O)(N[C@H](C(=O)OCC)C)COc1ccc(c2c1c1ncsc1C2)C(=O)NCC(C)(C)C)C
InChi: 1S/C27H39N4O7PS/c1-8-36-25(33)16(3)30-39(35,31-17(4)26(34)37-9-2)15-38-20-11-10-18(24(32)28-13-27(5,6)7)19-12-21-23(22(19)20)29-14-40-21/h10-11,14,16-17H,8-9,12-13,15H2,1-7H3,(H,28,32)(H2,30,31,35)/t16-,17-/m0/s1
InChiKey: OQENQGBODVOKHF-IRXDYDNUSA-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	fructose-1,6-bisphosphatase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania mexicana	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Echinococcus granulosus	fructose 16 bisphosphatase 1	Get druggable targets OG5_127400	All targets in OG5_127400
Brugia malayi	fructose-1,6-bisphosphatase	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma congolense	fructose-1,6-bisphosphate, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Schistosoma mansoni	fructose-16-bisphosphatase-related	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma brucei	fructose-1,6-bisphosphatase	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma brucei gambiense	fructose-1,6-bisphosphate, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania major		Get druggable targets OG5_127400	All targets in OG5_127400
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	Get druggable targets OG5_127400	All targets in OG5_127400
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania donovani	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Candida albicans	similar to S. cerevisiae FBP1 (YLR377C) Fructose-1,6-bisphosphatase	Get druggable targets OG5_127400	All targets in OG5_127400
Toxoplasma gondii	fructose-bisphospatase II	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania infantum	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Neospora caninum	Fructose-1 6-biphosphatase, related	Get druggable targets OG5_127400	All targets in OG5_127400
Schistosoma japonicum	ko:K03841 fructose-1,6-bisphosphatase I, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania braziliensis	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	fructose-bisphospatase I	fructose-1,6-bisphosphatase 1	338 aa	326 aa	31.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.6546	0.6546
Echinococcus multilocularis	geminin	0.0202	0.3506	0.9685
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1552	0.1783
Plasmodium falciparum	phd finger protein, putative	0.0063	0.0627	0.5
Brugia malayi	Niemann-Pick C1 protein precursor	0.0117	0.1748	0.2009
Brugia malayi	jmjC domain containing protein	0.0077	0.0903	0.1038
Brugia malayi	Pre-SET motif family protein	0.0453	0.8703	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0243	0.0671
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.6546	0.6546
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0592	0.068
Schistosoma mansoni	hypothetical protein	0.0043	0.0202	0.0575
Brugia malayi	Glycosyl transferase family 8 protein	0.0071	0.0775	0.089
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0117	0.1748	0.2438
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0065	0.0658	0.1877
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0063	0.0608	0.1681
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0208	0.362	1
Brugia malayi	fructose-1,6-bisphosphatase	0.0189	0.3231	0.3713
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0189	0.3231	0.8927
Echinococcus granulosus	Niemann Pick C1 protein	0.0117	0.1748	0.483
Schistosoma mansoni	hypothetical protein	0.005	0.0348	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1566	0.18
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0243	0.0279
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0349	0.6546	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.005	0.0348	0.0962
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.005	0.0357	0.041
Brugia malayi	Pre-SET motif family protein	0.0065	0.0658	0.0756
Schistosoma mansoni	hypothetical protein	0.0202	0.3506	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.6546	0.6546
Echinococcus granulosus	glycosyltransferase protein LARGE2	0.0068	0.0728	0.2011
Toxoplasma gondii	fructose-bisphospatase I	0.007	0.0769	0.0546
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0077	0.0903	0.2577
Schistosoma mansoni	jumonji domain containing protein	0.0165	0.2734	0.7799
Loa Loa (eye worm)	glycosyl transferase family 8 protein	0.0071	0.0775	0.089
Loa Loa (eye worm)	jmjC domain-containing protein	0.0131	0.2027	0.233
Schistosoma mansoni	hypothetical protein	0.0063	0.0627	0.1787
Echinococcus multilocularis	Glycosyl transferase, family 8	0.0071	0.0775	0.214
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0119	0.1786	0.5094
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0065	0.0658	0.1818
Plasmodium vivax	SET domain protein, putative	0.0065	0.0658	1
Echinococcus granulosus	peregrin	0.0063	0.0627	0.1731
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0063	0.0627	0.1731
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.6546	0.6546
Echinococcus multilocularis	Niemann Pick C1 protein	0.0117	0.1748	0.483
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.6546	0.6546
Echinococcus multilocularis	expressed conserved protein	0.011	0.16	0.4421
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0189	0.3231	0.3713
Echinococcus granulosus	sterol regulatory element binding protein	0.005	0.0357	0.0986
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.6546	0.6546
Brugia malayi	Bromodomain containing protein	0.0063	0.0627	0.072
Brugia malayi	hypothetical protein	0.0043	0.0202	0.0232
Echinococcus multilocularis	Glycosyltransferase protein LARGE1	0.0052	0.0397	0.1097
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0658	0.0756
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0243	0.0692
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0202	0.0557
Echinococcus multilocularis	conserved hypothetical protein	0.0052	0.0397	0.1097
Schistosoma mansoni	hypothetical protein	0.005	0.0348	0.0993
Loa Loa (eye worm)	PHD-finger family protein	0.0063	0.0627	0.072
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0077	0.0903	0.2577
Echinococcus multilocularis	GPCR, family 2	0.005	0.0348	0.0962
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.017	0.2845	0.5
Brugia malayi	PHD-finger family protein	0.0063	0.0627	0.072
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0065	0.0658	0.1877
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0202	0.0575
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0158	0.2589	0.2975
Schistosoma mansoni	hypothetical protein	0.005	0.0348	0.0993
Echinococcus granulosus	jumonji domain containing protein	0.0088	0.1142	0.3154
Schistosoma mansoni	hypothetical protein	0.0108	0.1552	0.4426
Echinococcus granulosus	Glycosyltransferase protein LARGE1	0.0052	0.0397	0.1097
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0065	0.0658	0.0121
Treponema pallidum	fructose-bisphosphate aldolase	0.0349	0.6546	0.5
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0189	0.3231	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0065	0.0658	0.1818
Trichomonas vaginalis	conserved hypothetical protein	0.005	0.0357	0.0357
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0189	0.3231	1
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0189	0.3231	0.8927
Brugia malayi	latrophilin 2 splice variant baaae	0.0108	0.1552	0.1783
Echinococcus granulosus	expressed conserved protein	0.011	0.16	0.4421
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0202	0.0557
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0068	0.0728	0.2011
Onchocerca volvulus		0.0065	0.0658	0.0034
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.6546	0.6546
Giardia lamblia	Fructose-bisphosphate aldolase	0.0349	0.6546	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0063	0.0627	0.1787
Echinococcus granulosus	Protein patched homolog 1	0.005	0.0357	0.0986
Echinococcus granulosus	PHD finger protein rhinoceros	0.0063	0.0627	0.1731
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0189	0.3231	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0065	0.0658	0.1877
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.005	0.0348	0.0962
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0158	0.2589	0.2975
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0349	0.6546	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0348	0.04
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.017	0.2845	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0168	0.2794	0.7719
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.6546	0.6546
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0208	0.362	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.005	0.0348	0.0962
Schistosoma mansoni	hypothetical protein	0.0049	0.0319	0.091
Schistosoma mansoni	hypothetical protein	0.0049	0.0319	0.091
Toxoplasma gondii	fructose-bisphospatase II	0.0189	0.3231	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0065	0.0658	0.1877
Loa Loa (eye worm)	jmjC domain-containing protein	0.0077	0.0903	0.1038
Echinococcus granulosus	histone lysine methyltransferase setb	0.0065	0.0658	0.1818
Schistosoma mansoni	hypothetical protein	0.0049	0.0319	0.091
Echinococcus multilocularis	lysine specific demethylase 5A	0.0077	0.0903	0.2496
Brugia malayi	jmjC domain containing protein	0.0208	0.362	0.4159
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0158	0.2589	0.2975
Schistosoma mansoni	hypothetical protein	0.0049	0.0319	0.091
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0453	0.8703	1
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.007	0.0769	0.0546
Schistosoma mansoni	glycosyltransferase-related	0.0071	0.0775	0.2209
Echinococcus multilocularis	jumonji domain containing protein	0.0088	0.1142	0.3154
Echinococcus multilocularis	peregrin	0.0063	0.0627	0.1731
Schistosoma mansoni	patched 1	0.005	0.0357	0.1018
Leishmania major		0.0189	0.3231	0.5
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0505	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0627	0.072
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0068	0.0728	0.2011
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.017	0.2845	0.5
Echinococcus multilocularis	protein patched	0.005	0.0357	0.0986
Brugia malayi	Latrophilin receptor protein 2	0.005	0.0348	0.04
Echinococcus multilocularis	sterol regulatory element binding protein	0.005	0.0357	0.0986
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0068	0.0728	0.2011
Echinococcus granulosus	lysine specific demethylase 5A	0.0077	0.0903	0.2496
Echinococcus granulosus	Glycosyl transferase family 8	0.0071	0.0775	0.214
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0243	0.0692
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0243	0.0279
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0243	0.0671
Schistosoma mansoni	hypothetical protein	0.0202	0.3506	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.2589	0.2975
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0189	0.3231	0.9217
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0243	0.0671
Schistosoma mansoni	hypothetical protein	0.005	0.0348	0.0993
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.005	0.0348	0.04
Brugia malayi	CHE-14 protein	0.005	0.0357	0.041
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0243	0.0671
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0243	0.0692
Loa Loa (eye worm)	latrophilin receptor protein 2	0.005	0.0348	0.04
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1748	0.2009
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.005	0.0348	0.0962
Echinococcus granulosus	Niemann Pick C1 protein	0.0168	0.2794	0.7719
Echinococcus granulosus	geminin	0.0202	0.3506	0.9685
Echinococcus granulosus	GPCR family 2	0.005	0.0348	0.0962
Trichomonas vaginalis	set domain proteins, putative	0.0515	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0357	0.041

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 11 nM	Inhibition of human FBase	ChEMBL.	20542703

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: CHEMBL1173571

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 1149522