TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.471 | Formula: C23H26FN3
H donors: 0 H acceptors: 1 LogP: 4.97 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)n([C@H]1CCCN3[C@@H]1CCCC3)c(n2)c1ccc(cc1)F
InChi: 1S/C23H26FN3/c1-16-7-12-19-22(15-16)27(23(25-19)17-8-10-18(24)11-9-17)21-6-4-14-26-13-3-2-5-20(21)26/h7-12,15,20-21H,2-6,13-14H2,1H3/t20-,21+/m1/s1
InChiKey: PXWAXMHUSGBDPN-RTWAWAEBSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trypanosoma cruzi	amidase, putative	0.0045	0.0065	0.5
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0138	0.0371	0.0371
Brugia malayi	Carboxylesterase family protein	0.1527	0.493	0.493
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0045	0.0065	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.0367	0.1121	0.1121
Loa Loa (eye worm)	hypothetical protein	0.0258	0.0764	0.0761
Brugia malayi	Amidase family protein	0.0045	0.0065	0.0065
Onchocerca volvulus		0.0258	0.0764	1
Brugia malayi	Pre-SET motif family protein	0.0219	0.0635	0.0635
Loa Loa (eye worm)	hypothetical protein	0.1527	0.493	0.4928
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.002	0.002
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1527	0.493	0.493
Schistosoma mansoni	tyrosine kinase	0.1651	0.5335	0.5335
Loa Loa (eye worm)	hypothetical protein	0.0258	0.0764	0.0761
Brugia malayi	Pre-SET motif family protein	0.0031	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0333	0.1011	0.1007
Onchocerca volvulus		0.0249	0.0734	0.9591
Brugia malayi	Amidase family protein	0.0045	0.0065	0.0065
Loa Loa (eye worm)	TK/EGFR protein kinase	0.3072	1	1
Loa Loa (eye worm)	hypothetical protein	0.0258	0.0764	0.0761
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0045	0.0065	0.5
Brugia malayi	Carboxylesterase family protein	0.1527	0.493	0.493
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0076	0.0072
Echinococcus granulosus	biogenic amine 5HT receptor	0.0063	0.0125	0.0125
Loa Loa (eye worm)	hypothetical protein	0.1527	0.493	0.4928
Onchocerca volvulus		0.0049	0.0079	0.0786
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0258	0.0764	0.0764
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0258	0.0764	1
Schistosoma mansoni	tyrosine kinase	0.1651	0.5335	0.5335
Echinococcus multilocularis	para nitrobenzyl esterase	0.0258	0.0764	0.0764
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0373	0.1142	0.1142
Echinococcus granulosus	BC026374 protein S09 family	0.0258	0.0764	0.0764
Echinococcus multilocularis	carboxylesterase 5A	0.1527	0.493	0.493
Schistosoma mansoni	tyrosine kinase	0.0982	0.3139	0.3139
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.002	0.5
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0049	0.0077	1
Echinococcus multilocularis	neuropeptide s receptor	0.0367	0.1121	0.1121
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0045	0.0065	0.5
Brugia malayi	Carboxylesterase family protein	0.0258	0.0764	0.0764
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0258	0.0764	1
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0045	0.0065	0.0065
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0049	0.0077	0.0173
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0045	0.0065	0.5
Echinococcus multilocularis	insulin receptor	0.0982	0.3139	0.3139
Brugia malayi	hypothetical protein	0.0199	0.0569	0.0569
Echinococcus multilocularis	epidermal growth factor receptor	0.1651	0.5335	0.5335
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0045	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0373	0.1142	0.1138
Brugia malayi	hypothetical protein	0.0258	0.0764	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0371	0.0367
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0373	0.1142	0.1142
Loa Loa (eye worm)	hypothetical protein	0.0258	0.0764	0.0761
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0138	0.0371	0.0371
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0258	0.0764	0.0764
Onchocerca volvulus		0.0258	0.0764	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0258	0.0764	0.0764
Schistosoma mansoni	tyrosine kinase	0.1633	0.5277	0.5277
Echinococcus multilocularis	epidermal growth factor receptor	0.3072	1	1
Echinococcus granulosus	neuropeptide s receptor	0.0367	0.1121	0.1121
Echinococcus multilocularis	expressed protein	0.0392	0.1204	0.1204
Brugia malayi	sulfakinin receptor protein	0.0199	0.0569	0.0569
Onchocerca volvulus		0.0258	0.0764	1
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0045	0.0065	0.0065
Echinococcus multilocularis	musashi	0.0049	0.0079	0.0079
Brugia malayi	amidase	0.0373	0.1142	0.1142
Onchocerca volvulus		0.0258	0.0764	1
Entamoeba histolytica	hypothetical protein	0.0025	0	0.5
Echinococcus granulosus	neuroligin	0.0258	0.0764	0.0764
Loa Loa (eye worm)	transcription factor SMAD2	0.0084	0.0192	0.0188
Schistosoma mansoni	acetylcholinesterase	0.0258	0.0764	0.0764
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A)	0.0045	0.0065	0.5
Onchocerca volvulus		0.0258	0.0764	1
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0318	0.0315
Trypanosoma cruzi	amidase, putative	0.0045	0.0065	0.5
Brugia malayi	putative amidase	0.0045	0.0065	0.0065
Brugia malayi	MH2 domain containing protein	0.0084	0.0192	0.0192
Echinococcus granulosus	lamin dm0	0.0049	0.0079	0.0079
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0258	0.0764	0.0764
Entamoeba histolytica	hypothetical protein	0.0025	0	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0258	0.0764	0.0764
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0049	0.0077	0.0173
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0031	0.002	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0371	0.0367
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0219	0.0635	0.0631
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0049	0.0077	0.0173
Loa Loa (eye worm)	TK/INSR protein kinase	0.0982	0.3139	0.3137
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.002	0.002
Schistosoma mansoni	fatty-acid amide hydrolase	0.0045	0.0065	0.0065
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0982	0.3139	0.3139
Schistosoma mansoni	tyrosine kinase	0.1633	0.5277	0.5277
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.002	0.002
Echinococcus multilocularis	serotonin receptor	0.0063	0.0125	0.0125
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0258	0.0764	0.0764
Echinococcus multilocularis	acetylcholinesterase	0.1527	0.493	0.493
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.002	0.002
Echinococcus multilocularis	acetylcholinesterase	0.1527	0.493	0.493
Loa Loa (eye worm)	carboxylesterase	0.0258	0.0764	0.0761
Loa Loa (eye worm)	hypothetical protein	0.0258	0.0764	0.0761
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.1651	0.5335	0.5335
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0258	0.0764	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0258	0.0764	0.0764
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0045	0.0065	0.0065
Echinococcus granulosus	acetylcholinesterase	0.1527	0.493	0.493
Mycobacterium leprae	PROBABLE AMIDASE AMIC (AMINOHYDROLASE)	0.0045	0.0065	0.5
Echinococcus granulosus	carboxylesterase 5A	0.1527	0.493	0.493
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0016	0.0016
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.002	0.002
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0373	0.1142	0.1142
Mycobacterium ulcerans	carboxylesterase, LipT	0.0258	0.0764	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0049	0.0077	0.0077
Entamoeba histolytica	hypothetical protein	0.0025	0	0.5
Schistosoma mansoni	tyrosine kinase	0.3072	1	1
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0045	0.0065	1
Loa Loa (eye worm)	carboxylesterase	0.0258	0.0764	0.0761
Brugia malayi	cytoplasmic intermediate filament protein	0.0026	0.0004	0.0004
Loa Loa (eye worm)	MH2 domain-containing protein	0.0084	0.0192	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0569	0.0565
Loa Loa (eye worm)	hypothetical protein	0.0258	0.0764	0.0761
Schistosoma mansoni	gliotactin	0.0258	0.0764	0.0764
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0063	0.0125	0.0125
Echinococcus granulosus	epidermal growth factor receptor	0.1651	0.5335	0.5335
Echinococcus granulosus	expressed protein	0.0392	0.1204	0.1204
Echinococcus granulosus	acetylcholinesterase	0.1527	0.493	0.493
Echinococcus multilocularis	lamin	0.0049	0.0079	0.0079
Schistosoma mansoni	fatty-acid amide hydrolase	0.0373	0.1142	0.1142
Brugia malayi	Protein kinase domain containing protein	0.0982	0.3139	0.3139
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.002	0.002
Schistosoma mansoni	tyrosine kinase	0.1633	0.5277	0.5277
Echinococcus granulosus	lamin	0.0049	0.0079	0.0079
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0049	0.0077	0.0077
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0045	0.0066	0.0063
Schistosoma mansoni	lamin	0.0049	0.0079	0.0079
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0982	0.3139	0.3139
Echinococcus multilocularis	neuroligin	0.0258	0.0764	0.0764
Brugia malayi	Carboxylesterase family protein	0.0258	0.0764	0.0764
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0258	0.0764	0.0764
Brugia malayi	Carboxylesterase family protein	0.0258	0.0764	0.0764
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0049	0.0077	0.0077
Entamoeba histolytica	hypothetical protein	0.0025	0	0.5
Echinococcus multilocularis	lamin dm0	0.0049	0.0079	0.0079
Loa Loa (eye worm)	amidase	0.0045	0.0065	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0125	0.0121
Trichomonas vaginalis	spcc417.12 protein, putative	0.0258	0.0764	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0258	0.0764	1
Loa Loa (eye worm)	hypothetical protein	0.0258	0.0764	0.0761
Brugia malayi	intermediate filament protein	0.0049	0.0079	0.0079
Loa Loa (eye worm)	amidase	0.0045	0.0065	0.0061
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0049	0.0079	0.0075
Schistosoma mansoni	tyrosine kinase	0.0982	0.3139	0.3139
Brugia malayi	hypothetical protein	0.0128	0.0337	0.0337
Brugia malayi	Carboxylesterase family protein	0.0258	0.0764	0.0764
Schistosoma mansoni	BC026374 protein (S09 family)	0.0258	0.0764	0.0764
Echinococcus multilocularis		0.0951	0.3038	0.3038
Loa Loa (eye worm)	intermediate filament protein	0.0049	0.0079	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0079	0.0075
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0045	0.0065	0.5
Onchocerca volvulus		0.0049	0.0079	0.0786
Echinococcus granulosus	intermediate filament protein	0.0049	0.0079	0.0079
Echinococcus multilocularis	serotonin receptor	0.0063	0.0125	0.0125
Echinococcus multilocularis	neuropeptide receptor A26	0.0367	0.1121	0.1121
Schistosoma mansoni	amidase	0.0373	0.1142	0.1142
Loa Loa (eye worm)	carboxylesterase	0.1527	0.493	0.4928
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0049	0.0077	0.0077
Schistosoma mansoni	intermediate filament proteins	0.0049	0.0079	0.0079
Echinococcus granulosus	epidermal growth factor receptor	0.3072	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.1527	0.493	0.4928
Echinococcus granulosus	insulin receptor	0.0982	0.3139	0.3139
Brugia malayi	Intermediate filament tail domain containing protein	0.0049	0.0079	0.0079
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0045	0.0065	0.0065
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0373	0.1142	0.1142
Schistosoma mansoni	lamin	0.0049	0.0079	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0125	0.0121

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 100 uM	Cytotoxicity against mock-infected human MT4 cells after 96 hrs by MTT assay	ChEMBL.	25082514

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: CHEMBL3325669

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 925792