TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 481.599 | Formula: C29H36FNO4
H donors: 1 H acceptors: 2 LogP: 2.73 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc2c1C1=C(C(O2)(C)C)CCN(C1)CCC(=O)O)C(CCCc1ccc(cc1)F)C
InChi: 1S/C29H36FNO4/c1-19(6-5-7-20-8-10-22(30)11-9-20)21-16-25(34-4)28-23-18-31(15-13-27(32)33)14-12-24(23)29(2,3)35-26(28)17-21/h8-11,16-17,19H,5-7,12-15,18H2,1-4H3,(H,32,33)
InChiKey: YMKMUZSQPBBACT-UHFFFAOYSA-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
Cavia porcellus	Platelet activating factor receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Platelet activating factor receptor	342 aa	342 aa	19.6 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	394 aa	20.3 %
Echinococcus multilocularis	neuropeptide receptor	Platelet activating factor receptor	342 aa	303 aa	23.1 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	300 aa	21.0 %
Schistosoma mansoni	neuropeptide receptor	Platelet activating factor receptor	342 aa	338 aa	24.9 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Platelet activating factor receptor	342 aa	283 aa	20.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Platelet activating factor receptor	342 aa	340 aa	23.8 %
Onchocerca volvulus	Cyclin-dependent kinase 20 homolog	Platelet activating factor receptor	342 aa	383 aa	23.8 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	319 aa	21.6 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	320 aa	24.7 %
Echinococcus granulosus	rhodopsin orphan GPCR	Platelet activating factor receptor	342 aa	278 aa	16.5 %
Echinococcus granulosus	g-protein coupled receptor	Platelet activating factor receptor	342 aa	352 aa	22.2 %
Echinococcus multilocularis	rhodopsin orphan GPCR	Platelet activating factor receptor	342 aa	278 aa	16.5 %
Echinococcus multilocularis	allatostatin A receptor	Platelet activating factor receptor	342 aa	334 aa	23.4 %
Loa Loa (eye worm)	hypothetical protein	Platelet activating factor receptor	342 aa	355 aa	22.5 %
Echinococcus multilocularis	g-protein coupled receptor	Platelet activating factor receptor	342 aa	351 aa	22.5 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	295 aa	21.7 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Platelet activating factor receptor	342 aa	344 aa	25.6 %
Echinococcus granulosus	allatostatin A receptor	Platelet activating factor receptor	342 aa	334 aa	22.8 %
Echinococcus granulosus	tachykinin peptides receptor 99D	Platelet activating factor receptor	342 aa	314 aa	21.3 %
Schistosoma mansoni	opsin-like receptor	Platelet activating factor receptor	342 aa	318 aa	21.7 %
Echinococcus granulosus	neuropeptide receptor	Platelet activating factor receptor	342 aa	304 aa	23.4 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	321 aa	19.6 %
Schistosoma mansoni	neuropeptide F-like receptor	Platelet activating factor receptor	342 aa	325 aa	22.2 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	327 aa	21.7 %
Schistosoma mansoni	neuropeptide receptor	Platelet activating factor receptor	342 aa	292 aa	20.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0249	0.3433	0.742
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0077	0.0452	0.5
Trypanosoma brucei	glucose transporter, putative	0.0077	0.0452	0.5
Trypanosoma brucei	glucose transporter, putative	0.0077	0.0452	0.5
Brugia malayi	Sema domain containing protein	0.0133	0.1416	0.2348
Trypanosoma brucei	glucose transporter, putative	0.0077	0.0452	0.5
Toxoplasma gondii	facilitative glucose transporter GT1	0.0249	0.3433	0.5
Loa Loa (eye worm)	hypothetical protein	0.0185	0.2323	0.406
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0249	0.3433	0.6091
Brugia malayi	Protein kinase domain containing protein	0.0073	0.0385	0.0478
Schistosoma mansoni	plexin	0.0318	0.4627	1
Schistosoma mansoni	glucose transport protein	0.0249	0.3433	0.742
Loa Loa (eye worm)	hypothetical protein	0.0318	0.4627	0.819
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1416	0.2436
Schistosoma mansoni	tyrosine kinase	0.0185	0.2317	0.5007
Echinococcus granulosus	semaphorin 1A	0.0133	0.1416	0.1416
Echinococcus multilocularis	roundabout 2	0.0054	0.0058	0.0102
Echinococcus granulosus	insulin receptor	0.0073	0.0385	0.0385
Onchocerca volvulus	Tyrosine kinase homolog	0.018	0.2242	0.257
Brugia malayi	Furin-like cysteine rich region family protein	0.0185	0.2317	0.398
Schistosoma mansoni	hypothetical protein	0.0133	0.1416	0.3061
Loa Loa (eye worm)	sugar transporter	0.0249	0.3433	0.6051
Onchocerca volvulus		0.0151	0.1739	0.1003
Schistosoma mansoni	tyrosine kinase	0.0087	0.0621	0.1342
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0077	0.0452	0.5
Onchocerca volvulus		0.0318	0.4627	1
Schistosoma mansoni	tyrosine kinase	0.0087	0.0621	0.1342
Echinococcus granulosus	plexin a4	0.0376	0.5636	0.5636
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0249	0.3433	0.6091
Echinococcus multilocularis	plexin a4	0.0376	0.5636	1
Trypanosoma cruzi	hexose transporter	0.0077	0.0452	0.5
Schistosoma mansoni	hypothetical protein	0.0133	0.1416	0.3061
Schistosoma mansoni	hypothetical protein	0.0058	0.0122	0.0263
Entamoeba histolytica	tyrosin kinase, putative	0.008	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1416	0.2436
Trypanosoma brucei	glucose transporter, putative	0.0077	0.0452	0.5
Echinococcus multilocularis	exocyst complex component 2	0.0058	0.0122	0.0216
Plasmodium vivax	hexose transporter	0.0249	0.3433	0.5
Loa Loa (eye worm)	TK/INSR protein kinase	0.0073	0.0385	0.0588
Schistosoma mansoni	glucose transport protein	0.0249	0.3433	0.742
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1416	0.2436
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0122	0.0115
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0185	0.2317	0.4049
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0249	0.3433	0.3433
Echinococcus granulosus	epidermal growth factor receptor	0.0109	0.1003	0.1003
Schistosoma mansoni	tyrosine kinase	0.0073	0.0385	0.0833
Schistosoma mansoni	tyrosine kinase	0.0087	0.0621	0.1342
Loa Loa (eye worm)	plexin A	0.0376	0.5636	1
Entamoeba histolytica	protein kinase domain containing protein	0.008	0.0504	1
Trichomonas vaginalis	sugar transporter, putative	0.0077	0.0452	0.0998
Echinococcus granulosus	exocyst complex component 2	0.0058	0.0122	0.0122
Trypanosoma brucei	glucose transporter, putative	0.0077	0.0452	0.5
Brugia malayi	hypothetical protein	0.0133	0.1416	0.2348
Trypanosoma brucei	glucose transporter, putative	0.0077	0.0452	0.5
Trypanosoma cruzi	hexose transporter, putative	0.0077	0.0452	0.5
Echinococcus multilocularis	semaphorin 5B	0.0133	0.1416	0.2513
Schistosoma mansoni	tyrosine kinase	0.0109	0.1003	0.2169
Echinococcus granulosus	epidermal growth factor receptor	0.0185	0.2317	0.2317
Echinococcus multilocularis	insulin receptor	0.0073	0.0385	0.0684
Echinococcus multilocularis	General substrate transporter	0.0214	0.2826	0.5013
Trichomonas vaginalis	glucose transporter, putative	0.0077	0.0452	0.0998
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0221	0.2946	0.5177
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0249	0.3433	0.6091
Trichomonas vaginalis	glucose transporter, putative	0.0077	0.0452	0.0998
Trichomonas vaginalis	sugar transporter, putative	0.0077	0.0452	0.0998
Schistosoma mansoni	hypothetical protein	0.0058	0.0122	0.0263
Trypanosoma cruzi	hexose transporter, putative	0.0077	0.0452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1416	0.2436
Echinococcus granulosus	transcription factor collier	0.0058	0.0122	0.0122
Echinococcus granulosus	General substrate transporter	0.0214	0.2826	0.2826
Leishmania major	glucose transporter, lmgt1	0.0077	0.0452	0.5
Trichomonas vaginalis	sugar transporter, putative	0.0077	0.0452	0.0998
Trypanosoma brucei	glucose transporter, putative	0.0077	0.0452	0.5
Schistosoma mansoni	glucose transport protein	0.0249	0.3433	0.742
Brugia malayi	Plexin repeat family protein	0.0318	0.4627	0.8169
Echinococcus multilocularis	hypothetical protein	0.0133	0.1416	0.2513
Brugia malayi	Sema domain containing protein	0.0133	0.1416	0.2348
Leishmania major	glucose transporter, lmgt2	0.0077	0.0452	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0249	0.3433	0.3433
Schistosoma mansoni	plexin	0.0185	0.2323	0.502
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0073	0.0385	0.0684
Echinococcus multilocularis	epidermal growth factor receptor	0.0109	0.1003	0.178
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1416	0.2436
Echinococcus granulosus	roundabout 2	0.0054	0.0058	0.0058
Leishmania major	glucose transporter, lmgt3	0.0077	0.0452	0.5
Brugia malayi	plexin A	0.0376	0.5636	1
Trypanosoma brucei	glucose transporter, putative	0.0077	0.0452	0.5
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0077	0.0452	0.5
Plasmodium falciparum	hexose transporter	0.0249	0.3433	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0185	0.2317	0.411
Schistosoma mansoni	semaphorin 5-related	0.0133	0.1416	0.3061
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0109	0.1003	0.1003
Brugia malayi	hypothetical protein	0.0133	0.1416	0.2348
Echinococcus granulosus	semaphorin 5B	0.0133	0.1416	0.1416
Trichomonas vaginalis	conserved hypothetical protein	0.0249	0.3433	1
Schistosoma mansoni	hypothetical protein	0.0185	0.2323	0.502
Trypanosoma brucei	glucose transporter 2A	0.0077	0.0452	0.5
Loa Loa (eye worm)	sema domain-containing protein	0.0133	0.1416	0.2436
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0073	0.0385	0.0385
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0077	0.0452	0.5
Schistosoma mansoni	tyrosine kinase	0.0073	0.0385	0.0833
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0221	0.2946	0.5121
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0249	0.3433	0.3433
Loa Loa (eye worm)	sema domain-containing protein	0.0133	0.1416	0.2436
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0122	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0122	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0122	0.0115
Trypanosoma cruzi	hexose transporter, putative	0.0077	0.0452	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0077	0.0452	0.0998
Trichomonas vaginalis	conserved hypothetical protein	0.0077	0.0452	0.0998
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0249	0.3433	0.6091
Schistosoma mansoni	tyrosine kinase	0.0109	0.1003	0.2169
Trypanosoma brucei	glucose transporter 1E	0.0077	0.0452	0.5
Schistosoma mansoni	fibrocystin l	0.0058	0.0122	0.0263
Brugia malayi	Sugar transporter family protein	0.0249	0.3433	0.6005
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1416	0.2436
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0249	0.3433	0.3433
Echinococcus multilocularis	transcription factor collier	0.0058	0.0122	0.0216

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4400 nM	In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes	ChEMBL.	1317924
Ki (binding)	= 4400 nM	In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes	ChEMBL.	1317924

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 103740