TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.47 | Formula: C20H22FN3O3S
H donors: 4 H acceptors: 3 LogP: 2.47 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(c(c1)[C@]1(C)CCSC(=N1)N)F)CCc1ccc(c(c1)O)O
InChi: 1S/C20H22FN3O3S/c1-20(8-9-28-19(22)24-20)14-11-13(4-5-15(14)21)23-18(27)7-3-12-2-6-16(25)17(26)10-12/h2,4-6,10-11,25-26H,3,7-9H2,1H3,(H2,22,24)(H,23,27)/t20-/m0/s1
InChiKey: RJOUNGIYOAZIGM-FQEVSTJZSA-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	beta-site APP-cleaving enzyme 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830
Schistosoma japonicum	ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative	Get druggable targets OG5_135830	All targets in OG5_135830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin VII	beta-site APP-cleaving enzyme 1	401 aa	352 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0021	0.0019	0.0189
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.18	0.4525
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0378	0.0911
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.1014	0.2849
Brugia malayi	serine/threonine-protein kinase plk-2	0.011	0.18	0.4525
Schistosoma mansoni	pyruvate kinase	0.0039	0.0378	0.0378
Plasmodium falciparum	plasmepsin II	0.0021	0.0019	0.0508
Plasmodium falciparum	plasmepsin I	0.0021	0.0019	0.0508
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0021	0.0019	0.0107
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1014	0.178
Brugia malayi	hypothetical protein	0.0042	0.0439	0.1066
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.0943	0.3977
Onchocerca volvulus	Serine\/threonine kinase homolog	0.011	0.18	0.4525
Plasmodium vivax	pyruvate kinase, putative	0.0039	0.0378	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0218	0.3954	1
Plasmodium falciparum	plasmepsin IX	0.0021	0.0019	0.0508
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0378	0.0911
Echinococcus multilocularis	pyruvate kinase	0.0039	0.0378	0.2099
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.011	0.18	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0067	0.0943	0.3977
Plasmodium falciparum	plasmepsin III	0.0021	0.0019	0.0508
Toxoplasma gondii	aspartyl protease	0.0021	0.0019	0.0189
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.011	0.18	0.4525
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0218	0.3954	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0439	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0143	0.0314
Plasmodium falciparum	plasmepsin VII	0.0021	0.0019	0.0508
Plasmodium falciparum	plasmepsin X	0.0021	0.0019	0.0508
Trichomonas vaginalis	CAMK family protein kinase	0.0055	0.069	0.1704
Plasmodium falciparum	plasmepsin V	0.0021	0.0019	0.0508
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0218	0.3954	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0439	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0378	0.0911
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.011	0.18	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0218	0.3954	1
Schistosoma mansoni	serine/threonine protein kinase	0.011	0.18	0.18
Trichomonas vaginalis	pyruvate kinase, putative	0.0039	0.0378	0.0911
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.1014	0.5637
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0378	0.0911
Trypanosoma cruzi	polo-like protein kinase, putative	0.011	0.18	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0039	0.0378	0.5
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.0943	0.2348
Trichomonas vaginalis	pyruvate kinase, putative	0.0039	0.0378	0.0911
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1014	0.178
Giardia lamblia	Kinase, PLK	0.011	0.18	0.4551
Toxoplasma gondii	aspartyl protease ASP3	0.0021	0.0019	0.0189
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Plasmodium vivax	plasmepsin V, putative	0.0021	0.0019	0.0508
Toxoplasma gondii	pyruvate kinase PyK1	0.0039	0.0378	0.3724
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0218	0.3954	1
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.18	0.4525
Trypanosoma brucei	polo-like protein kinase	0.011	0.18	1
Plasmodium falciparum	plasmepsin IV	0.0021	0.0019	0.0508
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0039	0.0378	0.0911
Trypanosoma cruzi	polo-like protein kinase, putative	0.011	0.18	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.1014	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0439	0.0439
Schistosoma mansoni	pyruvate kinase	0.0039	0.0378	0.0378
Loa Loa (eye worm)	pyruvate kinase-PB	0.0027	0.0143	0.0314
Toxoplasma gondii	aspartyl protease ASP1	0.0021	0.0019	0.0189
Onchocerca volvulus		0.0218	0.3954	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.1014	0.5637
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.0019	0.0508
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.18	0.4525
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.0019	0.0019
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0021	0.0019	0.0189
Leishmania major	hypothetical protein, conserved	0.0067	0.0943	0.3977
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0378	0.0911
Entamoeba histolytica	serine/threonine protein kinase, putative	0.011	0.18	0.4347
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.18	0.4525
Entamoeba histolytica	hypothetical protein	0.0042	0.0439	0.0776
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0439	0.2438
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0439	0.2438
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.18	0.4525
Plasmodium falciparum	plasmepsin VIII, putative	0.0021	0.0019	0.0508
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.0019	0.0508
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.18	0.4525
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0151	0.2612	1
Plasmodium vivax	plasmepsin IV, putative	0.0021	0.0019	0.0508
Schistosoma mansoni	hypothetical protein	0.0042	0.0439	0.0439
Echinococcus multilocularis	pyruvate kinase	0.0031	0.0214	0.1191
Trichomonas vaginalis	CAMK family protein kinase	0.0055	0.069	0.1704
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0019	0.0508
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0019	0.0019
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0019	0.0508
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0021	0.0019	0.0107
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.1014	0.1014
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.011	0.18	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0218	0.3954	1
Echinococcus granulosus	pyruvate kinase	0.0039	0.0378	0.2099
Echinococcus granulosus	pyruvate kinase	0.0039	0.0378	0.2099
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.1014	0.4478
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.0019	0.0019
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0039	0.0378	0.0911
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0218	0.3954	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0218	0.3954	1
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.18	0.4525
Schistosoma mansoni	kinase	0.0056	0.0719	0.0719
Trypanosoma cruzi	hypothetical protein, conserved	0.0067	0.0943	0.3977
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0019	0.0508
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0218	0.3954	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.1014	0.1014
Echinococcus multilocularis	pyruvate kinase	0.0039	0.0378	0.2099
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.0378	0.0911
Plasmodium falciparum	plasmepsin VI	0.0021	0.0019	0.0508
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.0378	0.0911
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0218	0.3954	1
Chlamydia trachomatis	pyruvate kinase	0.0039	0.0378	0.5
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.0943	0.2348
Plasmodium falciparum	pyruvate kinase	0.0039	0.0378	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0218	0.3954	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0218	0.3954	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0439	0.0776
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1014	0.178
Giardia lamblia	Pyruvate kinase	0.0039	0.0378	0.0955

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5960 nM	BindingDB_Patents: Inhibition Assay. Inhibition assay using human BACE-1.	ChEMBL.	No reference
IC50 (binding)	= 5960 nM	BindingDB_Patents: Inhibition Assay. Beta-Secretase inhibition assay.	ChEMBL.	No reference
IC50 (binding)	= 5960 nM	BindingDB_Patents: Inhibition Assay. Inhibition assay using human BACE-1.	ChEMBL.	No reference
IC50 (binding)	= 5960 nM	BindingDB_Patents: Inhibition Assay. Beta-Secretase inhibition assay.	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: CHEMBL3640250

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1999275