TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 532.555 | Formula: C27H31F3N4O4
H donors: 3 H acceptors: 4 LogP: 1.56 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.C[C@H](NC(=O)C1C[C@H]1c1ccccc1)CN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
InChi: 1S/C25H30N4O2.C2HF3O2/c1-17(26-24(30)21-15-20(21)18-7-3-2-4-8-18)16-28-13-11-19(12-14-28)29-23-10-6-5-9-22(23)27-25(29)31;3-2(4,5)1(6)7/h2-10,17,19-21H,11-16H2,1H3,(H,26,30)(H,27,31);(H,6,7)/t17-,20-,21?;/m0./s1
InChiKey: OYUXWNHSCZDAOS-WHDJBOALSA-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	phospholipase D1, phosphatidylcholine-specific	Starlite/ChEMBL	No references
Homo sapiens	phospholipase D2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	Phospholipase D:required for commitment to meiosis	Get druggable targets OG5_128363	All targets in OG5_128363
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128363	All targets in OG5_128363
Echinococcus granulosus	phospholipase D	Get druggable targets OG5_128363	All targets in OG5_128363
Entamoeba histolytica	phospholipase D, putative	Get druggable targets OG5_128363	All targets in OG5_128363
Echinococcus multilocularis	phospholipase D	Get druggable targets OG5_128363	All targets in OG5_128363
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128363	All targets in OG5_128363
Schistosoma japonicum	Phospholipase D1, putative	Get druggable targets OG5_128363	All targets in OG5_128363
Echinococcus granulosus	phospholipase D1	Get druggable targets OG5_128363	All targets in OG5_128363
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128363	All targets in OG5_128363
Schistosoma mansoni	phospholipase D	Get druggable targets OG5_128363	All targets in OG5_128363
Echinococcus multilocularis	phospholipase D1	Get druggable targets OG5_128363	All targets in OG5_128363
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128363	All targets in OG5_128363
Brugia malayi	Phospholipase d protein 1	Get druggable targets OG5_128363	All targets in OG5_128363
Entamoeba histolytica	phospholipase D, putative	Get druggable targets OG5_128363	All targets in OG5_128363
Candida albicans	Phospholipase D:required for commitment to meiosis	Get druggable targets OG5_128363	All targets in OG5_128363
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_128363	All targets in OG5_128363
Entamoeba histolytica	phospholipase D active site domain-containing protein	Get druggable targets OG5_128363	All targets in OG5_128363
Schistosoma japonicum	ko:K01115 phospholipase D [EC3.1.4.4], putative	Get druggable targets OG5_128363	All targets in OG5_128363
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128363	All targets in OG5_128363
Schistosoma japonicum	ko:K01115 phospholipase D [EC3.1.4.4], putative	Get druggable targets OG5_128363	All targets in OG5_128363

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	0.0085	0.5119	0.1286
Trypanosoma brucei	cardiolipin synthetase, putative	0.0043	0	0.5
Loa Loa (eye worm)	SH2 domain-containing protein	0.0085	0.5119	0.1286
Brugia malayi	SH2 domain containing protein	0.0111	0.8333	0.8333
Brugia malayi	SH2 domain containing protein	0.0085	0.5119	0.5119
Echinococcus multilocularis	c src tyrosine kinase	0.0111	0.8333	0.6584
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0111	0.8333	0.6584
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Schistosoma mansoni	phospholipase D	0.0124	1	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0111	0.8333	0.6584
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0085	0.5119	0.5119
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0085	0.5119	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Brugia malayi	Protein kinase domain containing protein	0.0111	0.8333	0.8333
Onchocerca volvulus		0.0111	0.8333	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0111	0.8333	0.6584
Trypanosoma cruzi	cardiolipin synthetase, putative	0.0043	0	0.5
Trypanosoma brucei	cardiolipin synthetase	0.0043	0	0.5
Toxoplasma gondii	phospholipase D active site domain-containing protein	0.0043	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Brugia malayi	SH2 domain containing protein	0.0085	0.5119	0.5119
Schistosoma mansoni	vav2	0.0087	0.5364	0.0502
Schistosoma mansoni	tyrosine kinase	0.0111	0.8333	0.6584
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0111	0.8333	0.6584
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0111	0.8333	0.6584
Loa Loa (eye worm)	TK/ABL protein kinase	0.0111	0.8333	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Echinococcus multilocularis	phospholipase D1	0.0124	1	1
Schistosoma mansoni	tyrosine kinase	0.0111	0.8333	0.6584
Schistosoma mansoni	tyrosine kinase	0.0111	0.8333	0.6584
Brugia malayi	Protein kinase domain containing protein	0.0111	0.8333	0.8333
Brugia malayi	SH2 domain containing protein	0.0085	0.5119	0.5119
Brugia malayi	SH2 domain containing protein	0.0085	0.5119	0.5119
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0111	0.8333	0.6584
Loa Loa (eye worm)	SH2 domain-containing protein	0.0085	0.5119	0.1286
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0111	0.8333	0.6584
Loa Loa (eye worm)	SRC-1	0.0111	0.8333	1
Loa Loa (eye worm)	TK protein kinase	0.0111	0.8333	1
Loa Loa (eye worm)	SH2 domain-containing protein	0.0085	0.5119	0.1286
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0111	0.8333	0.6584
Entamoeba histolytica	phospholipase D, putative	0.0124	1	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0111	0.8333	0.6584
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0085	0.5119	0.1286
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0085	0.5119	0.1286
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Echinococcus multilocularis	phospholipase D	0.011	0.8208	0.6329
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0111	0.8333	0.6584
Brugia malayi	SH2 domain containing protein	0.0111	0.8333	0.8333
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Brugia malayi	protein-tyrosine kinase	0.0111	0.8333	0.8333
Loa Loa (eye worm)	STAT protein	0.0085	0.5119	0.1286
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0085	0.5119	0.5119
Brugia malayi	SH2 domain containing protein	0.0085	0.5119	0.5119
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0111	0.8333	0.6584
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.8333	0.6584
Brugia malayi	Sex muscle abnormal protein 5	0.0085	0.5119	0.5119
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0111	0.8333	0.6584
Onchocerca volvulus		0.0111	0.8333	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0111	0.8333	0.6584
Entamoeba histolytica	phospholipase D active site domain-containing protein	0.0104	0.7542	0.4963
Brugia malayi	Protein kinase domain containing protein	0.0111	0.8333	0.8333
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0111	0.8333	0.6584
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0111	0.8333	0.6584
Brugia malayi	SH2 domain containing protein	0.0085	0.5119	0.5119
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0111	0.8333	0.6584
Onchocerca volvulus		0.0111	0.8333	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Brugia malayi	Protein kinase domain containing protein	0.0111	0.8333	0.8333
Echinococcus multilocularis	tyrosine protein kinase shark	0.0111	0.8333	0.6584
Loa Loa (eye worm)	hypothetical protein	0.0104	0.7542	0.7855
Brugia malayi	Tensin	0.0085	0.5119	0.5119
Brugia malayi	Variant SH3 domain containing protein	0.0085	0.5119	0.5119
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0111	0.8333	0.6584
Brugia malayi	RhoGAP domain containing protein	0.0085	0.5119	0.5119
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Brugia malayi	Variant SH3 domain containing protein	0.0087	0.5364	0.5364
Schistosoma mansoni	tyrosine kinase	0.0111	0.8333	0.6584
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0085	0.5119	0.1286
Echinococcus multilocularis	tyrosine kinase	0.0111	0.8333	0.6584
Loa Loa (eye worm)	hypothetical protein	0.0111	0.8333	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0111	0.8333	0.6584
Brugia malayi	cytokine inducible SH2-containing protein 5	0.0085	0.5119	0.5119
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0111	0.8333	0.6584
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.8333	0.6584
Brugia malayi	hypothetical protein	0.0085	0.5119	0.5119
Schistosoma mansoni	tyrosine kinase	0.0111	0.8333	0.6584
Brugia malayi	hypothetical protein	0.0111	0.8333	0.8333
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.8333	0.6584
Loa Loa (eye worm)	hypothetical protein	0.0104	0.7542	0.7855
Brugia malayi	SH2 domain containing protein	0.0085	0.5119	0.5119
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0087	0.5364	0.195
Brugia malayi	Protein kinase domain containing protein	0.0111	0.8333	0.8333
Entamoeba histolytica	phospholipase D, putative	0.0124	1	1
Echinococcus granulosus	tyrosine kinase	0.0111	0.8333	0.6584
Trypanosoma cruzi	cardiolipin synthetase, putative	0.0043	0	0.5
Echinococcus granulosus	tyrosine kinase	0.0111	0.8333	0.6584
Brugia malayi	tRNA modification GTPase TrmE family protein	0.0085	0.5119	0.5119
Echinococcus granulosus	phospholipase D	0.011	0.8208	0.6329
Loa Loa (eye worm)	hypothetical protein	0.0085	0.5119	0.1286
Echinococcus granulosus	c src tyrosine kinase	0.0111	0.8333	0.6584
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0111	0.8333	0.6584
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0111	0.8333	0.6584
Schistosoma mansoni	tyrosine kinase	0.0111	0.8333	0.6584
Onchocerca volvulus		0.0111	0.8333	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0111	0.8333	0.6584
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0111	0.8333	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.8333	0.6584
Loa Loa (eye worm)	cytokine inducible SH2-containing protein 5	0.0085	0.5119	0.1286
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0111	0.8333	0.6584
Brugia malayi	Variant SH3 domain containing protein	0.0085	0.5119	0.5119
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0111	0.8333	0.6584
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0111	0.8333	0.6584
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0111	0.8333	0.6584
Brugia malayi	SRC-1	0.0111	0.8333	0.8333
Brugia malayi	Variant SH3 domain containing protein	0.0085	0.5119	0.5119
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0111	0.8333	0.6584
Echinococcus granulosus	tyrosine protein kinase Blk	0.0111	0.8333	0.6584
Echinococcus granulosus	tyrosine protein kinase Srms	0.0111	0.8333	0.6584
Onchocerca volvulus		0.0111	0.8333	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0111	0.8333	0.8333
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5364	0.195
Echinococcus granulosus	phospholipase D1	0.0124	1	1
Onchocerca volvulus		0.0111	0.8333	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0.088 uM	PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]	ChEMBL.	No reference
IC50 (functional)	14.49 uM	PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]	ChEMBL.	No reference

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: CHEMBL1883334

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 1552534