TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.449 | Formula: C21H27FN2O3
H donors: 1 H acceptors: 3 LogP: 3.76 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCC1(CCCN(C1)C(=O)c1noc(c1)CC(C)C)Cc1ccc(cc1)F
InChi: 1S/C21H27FN2O3/c1-15(2)10-18-11-19(23-27-18)20(26)24-9-3-8-21(13-24,14-25)12-16-4-6-17(22)7-5-16/h4-7,11,15,25H,3,8-10,12-14H2,1-2H3
InChiKey: KCGASSZREJGHLR-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
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No 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
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	para nitrobenzyl esterase	0.0023	0.0255	0.0255
Echinococcus granulosus	BC026374 protein S09 family	0.0023	0.0255	0.0255
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.012	0.018
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0255	0.5
Echinococcus multilocularis	neurogenic locus notch protein	0.0025	0.0292	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0292	0.0435
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0023	0.0255	0.0499
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1412	0.2106
Brugia malayi	follicle stimulating hormone receptor	0.0229	0.6704	1
Echinococcus multilocularis	acetylcholinesterase	0.0138	0.3858	0.3858
Echinococcus multilocularis	geminin	0.0178	0.5116	0.5116
Echinococcus granulosus	pikachurin	0.0025	0.0292	0.0292
Echinococcus multilocularis	para nitrobenzyl esterase	0.0023	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0814	0.1214
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0255	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.1412	0.2106
Schistosoma mansoni	hypothetical protein	0.0178	0.5116	1
Echinococcus granulosus	neurogenic locus notch protein	0.0025	0.0292	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3858	0.5754
Brugia malayi	laminin alpha chain	0.0025	0.0292	0.0435
Brugia malayi	Thrombospondin N-terminal -like domain containing protein	0.0025	0.0292	0.0435
Onchocerca volvulus		0.0023	0.0255	0.2415
Schistosoma mansoni	hypothetical protein	0.0019	0.012	0.0235
Brugia malayi	Carboxylesterase family protein	0.0023	0.0255	0.038
Echinococcus granulosus	acetylcholinesterase	0.0138	0.3858	0.3858
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0255	0.038
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0255	0.038
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.012	0.012
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.1056	0.2064
Leishmania major	squalene monooxygenase-like protein	0.0173	0.4959	0.5
Brugia malayi	Carboxylesterase family protein	0.0023	0.0255	0.038
Echinococcus multilocularis	GPCR, family 2	0.0019	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1056	0.1575
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0023	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0019	0.012	0.018
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0255	0.038
Brugia malayi	Carboxylesterase family protein	0.0023	0.0255	0.038
Schistosoma mansoni	chondroitin sulfate proteoglycan-related	0.0025	0.0292	0.057
Onchocerca volvulus		0.0023	0.0255	0.2415
Echinococcus granulosus	geminin	0.0178	0.5116	0.5116
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0255	0.038
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1412	0.2106
Schistosoma mansoni	laminin gamma-3 chain	0.0025	0.0292	0.057
Echinococcus multilocularis	acetylcholinesterase	0.0138	0.3858	0.3858
Echinococcus multilocularis	pikachurin	0.0025	0.0292	0.0292
Echinococcus granulosus	neuroligin	0.0023	0.0255	0.0255
Brugia malayi	laminin-like protein K08C7.3 precursor	0.0025	0.0292	0.0435
Trypanosoma cruzi	squalene monooxygenase, putative	0.0173	0.4959	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0023	0.0255	0.0499
Schistosoma mansoni	slit	0.0025	0.0292	0.057
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.012	0.012
Brugia malayi	Carboxylesterase family protein	0.0138	0.3858	0.5754
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0229	0.6704	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1412	0.2106
Trypanosoma brucei	squalene monooxygenase, putative	0.0173	0.4959	0.5
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3858	0.5754
Brugia malayi	EGF-like domain containing protein	0.0025	0.0292	0.0435
Onchocerca volvulus		0.0023	0.0255	0.2415
Trypanosoma cruzi	squalene monooxygenase, putative	0.0173	0.4959	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0292	0.0435
Schistosoma mansoni	acetylcholinesterase	0.0023	0.0255	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0255	0.038
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0255	0.038
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.012	0.018
Loa Loa (eye worm)	carboxylesterase	0.0138	0.3858	0.5754
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0255	0.038
Brugia malayi	Carboxylesterase family protein	0.0138	0.3858	0.5754
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.012	0.018
Mycobacterium ulcerans	carboxylesterase, LipT	0.0023	0.0255	0.5
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0255	0.038
Echinococcus granulosus	carboxylesterase 5A	0.0138	0.3858	0.3858
Schistosoma mansoni	hypothetical protein	0.0019	0.012	0.0235
Echinococcus granulosus	acetylcholinesterase	0.0138	0.3858	0.3858
Schistosoma mansoni	gliotactin	0.0023	0.0255	0.0499
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0814	0.1214
Trichomonas vaginalis	spcc417.12 protein, putative	0.0023	0.0255	0.5
Echinococcus granulosus	GPCR family 2	0.0019	0.012	0.012
Echinococcus multilocularis	slit 2 protein	0.0025	0.0292	0.0292
Brugia malayi	Carboxylesterase family protein	0.0023	0.0255	0.038
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0255	0.0499
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0138	0.3858	0.7541
Brugia malayi	hypothetical protein	0.0023	0.0255	0.038
Onchocerca volvulus		0.0023	0.0255	0.2415
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0023	0.0255	0.0255
Schistosoma mansoni	hypothetical protein	0.0019	0.012	0.0235
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0023	0.0255	0.0255
Echinococcus multilocularis	tumor protein p63	0.0334	1	1
Onchocerca volvulus		0.0023	0.0255	0.2415
Echinococcus multilocularis	neuroligin	0.0023	0.0255	0.0255
Schistosoma mansoni	hypothetical protein	0.0178	0.5116	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0255	0.038
Schistosoma mansoni	hypothetical protein	0.0019	0.012	0.0235
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0255	0.0499
Loa Loa (eye worm)	abnormal epIthelia family member	0.0025	0.0292	0.0435
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0023	0.0255	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0138	0.3858	0.5754
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.012	0.012
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0023	0.0255	0.5
Schistosoma mansoni	cell polarity protein	0.0025	0.0292	0.057
Schistosoma mansoni	hypothetical protein	0.0041	0.0814	0.1591
Echinococcus granulosus	slit 2 protein	0.0025	0.0292	0.0292
Onchocerca volvulus		0.0049	0.1056	1
Echinococcus multilocularis	carboxylesterase 5A	0.0138	0.3858	0.3858
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0255	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0292	0.0435

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	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: CHEMBL1491226

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 1366752