TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 630.703 | Formula: C31H36F2N4O6S
H donors: 4 H acceptors: 5 LogP: 3.42 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cccc(c1)CNC[C@H]([C@@H](NC(=O)c1cc(cc(c1)N1CCCCS1(=O)=O)/C(=N\O)/C)Cc1cc(F)cc(c1)F)O
InChi: 1S/C31H36F2N4O6S/c1-20(36-40)23-14-24(16-27(15-23)37-8-3-4-9-44(37,41)42)31(39)35-29(13-22-10-25(32)17-26(33)11-22)30(38)19-34-18-21-6-5-7-28(12-21)43-2/h5-7,10-12,14-17,29-30,34,38,40H,3-4,8-9,13,18-19H2,1-2H3,(H,35,39)/b36-20-/t29-,30+/m0/s1
InChiKey: MLQVWTFEORRPFZ-RQKIFUPDSA-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	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Schistosoma mansoni	memapsin-2 (A01 family)	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
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0082	0.0763	0.0681
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0146	0.1601	0.147
Trypanosoma cruzi	hypothetical protein, conserved	0.0082	0.0763	0.0618
Trypanosoma cruzi	cruzipain precursor, putative	0.0062	0.0498	0.035
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0267	0.0181
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0785	1	1
Plasmodium falciparum	peptide deformylase	0.0458	0.5706	0.8533
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0084	0.0787	0.0787
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0154	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0677	0.0568
Brugia malayi	histone deacetylase 3 (HD3)	0.0391	0.4819	0.4819
Trypanosoma brucei	histone deacetylase 1	0.0391	0.4819	0.4738
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0082	0.0763	0.0618
Treponema pallidum	polypeptide deformylase (def)	0.0458	0.5706	0.5
Brugia malayi	Matrixin family protein	0.0183	0.2089	0.2089
Echinococcus granulosus	adam 17 protease	0.0196	0.2258	0.2189
Brugia malayi	Histone deacetylase family protein	0.053	0.6646	0.6646
Loa Loa (eye worm)	hypothetical protein	0.0047	0.03	0.0186
Echinococcus multilocularis	u4:u6.u5 tri snrnp associated protein 2	0.0043	0.0242	0.0155
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0141	0.0054
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0053	0.0379	0.0294
Loa Loa (eye worm)	hypothetical protein	0.032	0.3888	0.3816
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0043	0.0242	0.0242
Brugia malayi	prolyl oligopeptidase family protein	0.0082	0.0763	0.0763
Trypanosoma cruzi	histone deacetylase, putative	0.053	0.6646	0.6593
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0458	0.5706	0.6356
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 5	0.0043	0.0242	0.0155
Echinococcus multilocularis	histone deacetylase 6	0.053	0.6646	0.6616
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0312	0.3784	0.6569
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0043	0.0242	0.0242
Schistosoma mansoni	bromodomain containing protein	0.0062	0.0492	0.0407
Plasmodium vivax	histone deacetylase 1, putative	0.0391	0.4819	0.7147
Toxoplasma gondii	hypothetical protein	0.0082	0.0763	0.0618
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0084	0.0787	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0391	0.4819	0.4758
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0391	0.4819	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0141	0.0054
Entamoeba histolytica	hypothetical protein, conserved	0.0082	0.0763	0.1305
Toxoplasma gondii	histone deacetylase HDAC4	0.021	0.2439	0.2321
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.008	0.0732	0.065
Echinococcus multilocularis	histone deacetylase 7	0.053	0.6646	0.6616
Plasmodium vivax	histone deacetylase, putative	0.053	0.6646	1
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0785	1	1
Loa Loa (eye worm)	ubiquitin specific peptidase 39	0.0043	0.0242	0.0128
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Trichomonas vaginalis	BRCA1-associated protein, putative	0.0043	0.0242	0.0189
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0154	0.0067
Plasmodium falciparum	histone deacetylase 2	0.053	0.6646	1
Brugia malayi	Inositol-1	0.0036	0.0154	0.0154
Echinococcus multilocularis	calpain A	0.0056	0.0411	0.0326
Loa Loa (eye worm)	calpain family protein 1	0.0039	0.0195	0.008
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.0242	0.0189
Schistosoma mansoni	histone deacetylase 4 5	0.053	0.6646	0.6616
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Echinococcus granulosus	histone deacetylase 1	0.0391	0.4819	0.4773
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0391	0.4819	1
Schistosoma mansoni	histone deacetylase hda2	0.0573	0.7207	0.7183
Toxoplasma gondii	histone deacetylase HDAC1	0.053	0.6646	0.6593
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0042	0.0237	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0363	0.4449	0.4384
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0082	0.0763	0.1138
Mycobacterium ulcerans	thymidylate synthase	0.0104	0.1045	0.1604
Brugia malayi	Matrixin family protein	0.0076	0.0677	0.0677
Leishmania major	histone deacetylase, putative	0.053	0.6646	0.6593
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0785	1	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0587	0.0477
Mycobacterium tuberculosis	Hypothetical protein	0.0049	0.033	0.0256
Trypanosoma cruzi	Ring finger domain/Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0043	0.0242	0.0089
Loa Loa (eye worm)	prolyl oligopeptidase	0.0082	0.0763	0.0655
Brugia malayi	thymidylate synthase	0.0104	0.1045	0.1045
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase 5, putative	0.0043	0.0242	0.0189
Loa Loa (eye worm)	hypothetical protein	0.021	0.2439	0.235
Echinococcus multilocularis	BRCA1 associated protein	0.0043	0.0242	0.0155
Schistosoma mansoni	dihydrofolate reductase	0.0042	0.0237	0.015
Echinococcus multilocularis	histone deacetylase 1	0.0391	0.4819	0.4773
Schistosoma mansoni	histone deacetylase	0.0391	0.4819	0.4773
Trypanosoma cruzi	oligopeptidase b	0.0312	0.3784	0.3687
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0312	0.3784	0.3687
Trypanosoma brucei	prolyl endopeptidase	0.0785	1	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0042	0.0237	0.015
Echinococcus granulosus	thymidylate synthase	0.0104	0.1045	0.0965
Trypanosoma cruzi	histone deacetylase 1, putative	0.0391	0.4819	0.4738
Trypanosoma cruzi	prolyl endopeptidase	0.0785	1	1
Brugia malayi	hypothetical protein	0.0049	0.033	0.033
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.033	0.0376
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.0763	0.1305
Plasmodium vivax	histone deacetylase, putative	0.021	0.2439	0.343
Loa Loa (eye worm)	dihydrofolate reductase	0.0042	0.0237	0.0123
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0082	0.0763	0.0618
Echinococcus granulosus	histone deacetylase 6	0.0573	0.7207	0.7183
Onchocerca volvulus	Matrilysin homolog	0.0168	0.189	0.1795
Brugia malayi	histone deacetylase 11	0.021	0.2439	0.2439
Trypanosoma brucei	oligopeptidase b	0.0312	0.3784	0.3687
Giardia lamblia	Histone deacetylase	0.0391	0.4819	1
Brugia malayi	hypothetical protein	0.0031	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0677	0.0568
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0146	0.1601	0.147
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0267	0.0181
Trypanosoma cruzi	histone deacetylase, putative	0.053	0.6646	0.6593
Echinococcus multilocularis	dihydrofolate reductase	0.0042	0.0237	0.015
Brugia malayi	Matrixin family protein	0.0076	0.0677	0.0677
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0154	0.0067
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0056	0.0411	0.0326
Onchocerca volvulus		0.0107	0.1093	0.0989
Leishmania major	histone deacetylase, putative	0.0391	0.4819	0.4738
Mycobacterium tuberculosis	Probable peptidase	0.0312	0.3784	0.4175
Schistosoma mansoni	histone deacetylase 4 5	0.053	0.6646	0.6616
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.0242	0.0089
Schistosoma mansoni	brca1-associated protein (brap2)	0.0043	0.0242	0.0155
Plasmodium vivax	histone deacetylase 2, putative	0.053	0.6646	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0173	0.0057
Brugia malayi	Matrixin family protein	0.0076	0.0677	0.0677
Trypanosoma brucei	histone deacetylase 3	0.053	0.6646	0.6593
Brugia malayi	Matrixin family protein	0.0076	0.0677	0.0677
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0043	0.0242	0.0128
Toxoplasma gondii	histone deacetylase HDAC5	0.021	0.2439	0.2321
Echinococcus multilocularis	adam 17 protease	0.0178	0.2025	0.1954
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0312	0.3784	0.3687
Trypanosoma brucei	histone deacetylase 2	0.021	0.2439	0.2321
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.0242	0.0189
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0104	0.1045	0.1067
Loa Loa (eye worm)	histone deacetylase 11	0.021	0.2439	0.235
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0076	0.0677	0.0594
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0082	0.0763	0.1305
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0082	0.0763	0.0618
Echinococcus multilocularis	histone deacetylase 6	0.0573	0.7207	0.7183
Echinococcus multilocularis	histone deacetylase 8	0.021	0.2439	0.2372
Plasmodium falciparum	peptidase, putative	0.0082	0.0763	0.0813
Trypanosoma cruzi	oligopeptidase b	0.0312	0.3784	0.3687
Schistosoma mansoni	ubiquitin-specific peptidase 5 (C19 family)	0.0043	0.0242	0.0155
Toxoplasma gondii	Zn-finger in ubiquitin-hydrolases domain-containing protein	0.0043	0.0242	0.0089
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0082	0.0763	0.0655
Loa Loa (eye worm)	matrix metalloproteinase	0.0076	0.0677	0.0568
Echinococcus multilocularis	calpain family protein 1, d	0.0039	0.0195	0.0108
Onchocerca volvulus	Histone deacetylase 10 homolog	0.021	0.2439	0.235
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Loa Loa (eye worm)	matrixin family protein	0.0183	0.2089	0.1997
Trypanosoma brucei	Polypeptide deformylase 1	0.0175	0.198	0.1854
Trichomonas vaginalis	histone deacetylase, putative	0.0391	0.4819	1
Echinococcus granulosus	histone deacetylase 7	0.053	0.6646	0.6616
Loa Loa (eye worm)	histone deacetylase	0.053	0.6646	0.6607
Toxoplasma gondii	UBA/TS-N domain-containing protein	0.0043	0.0242	0.0089
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0175	0.198	0.1854
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0082	0.0763	0.0681
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.0446	0.0361
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0112	0.1151	0.1073
Trypanosoma cruzi	Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0043	0.0242	0.0089
Leishmania major	oligopeptidase b	0.0312	0.3784	0.3687
Echinococcus granulosus	histone deacetylase 3	0.0391	0.4819	0.4773
Echinococcus multilocularis	prolyl endopeptidase	0.0785	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0391	0.4819	1
Trypanosoma cruzi	histone deacetylase, putative	0.053	0.6646	0.6593
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 22	0.0043	0.0242	0.0155
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0498	0.035
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0785	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0154	0.0067
Echinococcus multilocularis	histone deacetylase	0.053	0.6646	0.6616
Loa Loa (eye worm)	histone deacetylase 3	0.0391	0.4819	0.4758
Plasmodium vivax	hypothetical protein, conserved	0.0082	0.0763	0.0813
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0082	0.0763	0.1305
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0082	0.0763	0.0618
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0082	0.0763	0.1305
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0082	0.0763	0.1305
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0498	0.035
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0227	0.0113
Brugia malayi	Histone deacetylase 1	0.0391	0.4819	0.4819
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Echinococcus granulosus	u4:u6.u5 tri snrnp associated protein 2	0.0043	0.0242	0.0155
Entamoeba histolytica	histone deacetylase, putative	0.0391	0.4819	1
Echinococcus multilocularis	histone deacetylase 6	0.053	0.6646	0.6616
Trypanosoma cruzi	hypothetical protein, conserved	0.0082	0.0763	0.0618
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.0446	0.0361
Brugia malayi	dihydrofolate reductase family protein	0.0042	0.0237	0.0237
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Loa Loa (eye worm)	inositol-1	0.0036	0.0154	0.0039
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0092	0.0894	0.0894
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0312	0.3784	0.3687
Echinococcus granulosus	calpain A	0.0056	0.0411	0.0326
Onchocerca volvulus	Matrilysin homolog	0.0076	0.0677	0.0568
Toxoplasma gondii	hypothetical protein	0.0458	0.5706	0.5639
Schistosoma mansoni	family C19 non-peptidase homologue (C19 family)	0.0043	0.0242	0.0155
Echinococcus granulosus	BRCA1 associated protein	0.0043	0.0242	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0763	0.0655
Trypanosoma brucei	histone deacetylase, putative	0.053	0.6646	0.6593
Trypanosoma cruzi	major cysteine proteinase, putative	0.0049	0.0323	0.0172
Leishmania major	histone deacetylase, putative	0.0391	0.4819	0.4738
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0043	0.0242	0.0128
Echinococcus granulosus	prolyl endopeptidase	0.0785	1	1
Trypanosoma cruzi	histone deacetylase 1, putative	0.0391	0.4819	0.4738
Leishmania major	hypothetical protein, conserved	0.0043	0.0242	0.0089
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0043	0.0242	0.0128
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0267	0.0181
Plasmodium falciparum	histone deacetylase 1	0.0391	0.4819	0.7147
Mycobacterium leprae	PROBABLE HYDROLASE	0.0092	0.0894	0.1409
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0175	0.198	0.1854
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0146	0.1601	0.2123
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0178	0.2025	0.1954
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0084	0.0787	0.0706
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0043	0.0242	0.0189
Trypanosoma cruzi	histone deacetylase, putative	0.021	0.2439	0.2321
Leishmania major	hypothetical protein, conserved	0.0043	0.0242	0.0089
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0043	0.0242	0.0089
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0703	0.8918	1
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0082	0.0763	0.0618
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0056	0.0411	0.0326
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.0242	0.0089
Loa Loa (eye worm)	calpain family protein 1	0.0053	0.0379	0.0267
Trichomonas vaginalis	brca1-associated protein, putative	0.0043	0.0242	0.0189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Echinococcus granulosus	acylamino acid releasing enzyme	0.0082	0.0763	0.0681
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0267	0.0181
Leishmania major	histone deacetylase, putative	0.053	0.6646	0.6593
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0267	0.0267
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0276	0.3302	0.3243
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0267	0.0181
Plasmodium vivax	peptide deformylase, putative	0.0458	0.5706	0.8533
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0082	0.0763	0.0681
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0082	0.0763	0.0618
Onchocerca volvulus		0.0076	0.0677	0.0568
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0082	0.0763	0.0681
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0082	0.0763	0.0681
Schistosoma mansoni	hypothetical protein	0.0107	0.1093	0.1014
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 22	0.0043	0.0242	0.0155
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.0242	0.0189
Echinococcus granulosus	histone deacetylase 8	0.021	0.2439	0.2372
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0082	0.0763	0.1138
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0082	0.0763	0.0681
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0082	0.0763	0.1305
Loa Loa (eye worm)	thymidylate synthase	0.0104	0.1045	0.094
Schistosoma mansoni	ubiquitin-specific peptidase 44 (C19 family)	0.0043	0.0242	0.0155
Echinococcus granulosus	histone deacetylase	0.053	0.6646	0.6616
Chlamydia trachomatis	peptide deformylase	0.0458	0.5706	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0146	0.1601	0.2123
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0082	0.0763	0.0681
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Toxoplasma gondii	histone deacetylase HDAC3	0.0391	0.4819	0.4738
Schistosoma mansoni	histone deacetylase 1 2 3	0.021	0.2439	0.2372
Trichomonas vaginalis	histone deacetylase, putative	0.0391	0.4819	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0498	0.035
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0082	0.0763	0.1305
Loa Loa (eye worm)	hypothetical protein	0.0785	1	1
Toxoplasma gondii	prolyl endopeptidase	0.0785	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0267	0.0153
Leishmania major	cathepsin L-like protease	0.0062	0.0498	0.035
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0104	0.1045	0.1679
Toxoplasma gondii	histone deacetylase HDAC2	0.0391	0.4819	0.4738
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0195	0.008
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0267	0.0181
Echinococcus granulosus	histone deacetylase 6	0.053	0.6646	0.6616
Brugia malayi	calpain family protein 1	0.0053	0.0379	0.0379
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0042	0.0237	0.0149
Plasmodium falciparum	histone deacetylase, putative	0.053	0.6646	1
Echinococcus multilocularis	histone deacetylase 3	0.0391	0.4819	0.4773
Schistosoma mansoni	memapsin-2 (A01 family)	0.0521	0.6527	0.6496
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Leishmania major	cathepsin L-like protease	0.0062	0.0498	0.035
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0458	0.5706	1
Loa Loa (eye worm)	BRCA1-associated protein 2 containing protein	0.0043	0.0242	0.0128
Trichomonas vaginalis	histone deacetylase, putative	0.0391	0.4819	1
Brugia malayi	Dihydrofolate reductase	0.0042	0.0237	0.0237
Trypanosoma brucei	Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0043	0.0242	0.0089
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0168	0.189	0.1795
Onchocerca volvulus	Uncharacterized RING finger protein homolog	0.0043	0.0242	0.0128
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0312	0.3784	0.6538
Loa Loa (eye worm)	hypothetical protein	0.004	0.0203	0.0088
Leishmania major	polypeptide deformylase-like protein, putative	0.0175	0.198	0.1854
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0312	0.3784	0.4175
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0312	0.3784	0.3687
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0104	0.1045	0.0965
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0082	0.0763	0.0681
Loa Loa (eye worm)	prolyl oligopeptidase	0.0082	0.0763	0.0655
Loa Loa (eye worm)	histone deacetylase 1	0.0391	0.4819	0.4758
Toxoplasma gondii	ubiquitin specific protease 39 isoform 2, putative	0.0043	0.0242	0.0089
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0043	0.0242	0.0242
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.0242	0.0089
Brugia malayi	calpain family protein 1	0.0053	0.0379	0.0379
Echinococcus multilocularis	thymidylate synthase	0.0104	0.1045	0.0965
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0112	0.1151	0.1073
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0312	0.3784	0.3687
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0056	0.0411	0.0326
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0056	0.0411	0.0326
Schistosoma mansoni	brca1-associated protein (brap2)	0.0043	0.0242	0.0155
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.0242	0.0189
Trichomonas vaginalis	histone deacetylase, putative	0.0391	0.4819	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0498	0.035
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0894	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0375	0.4606	0.4543
Brugia malayi	Bromodomain containing protein	0.0037	0.0172	0.0172
Trypanosoma brucei	histone deacetylase 4	0.053	0.6646	0.6593
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0175	0.198	0.1854
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0458	0.5706	1
Brugia malayi	Hemopexin family protein	0.0107	0.1093	0.1093
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0276	0.3302	0.3243
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0082	0.0763	0.0618
Brugia malayi	prolyl oligopeptidase family protein	0.0082	0.0763	0.0763
Trypanosoma brucei	Ring finger domain/Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0043	0.0242	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0763	0.0655
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0092	0.0894	0.0896
Schistosoma mansoni	histone deacetylase	0.0391	0.4819	0.4773
Brugia malayi	prolyl oligopeptidase family protein	0.0082	0.0763	0.0763
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.0428	0.0278
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0267	0.0181
Echinococcus granulosus	histone deacetylase 6	0.053	0.6646	0.6616
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0082	0.0763	0.0681
Schistosoma mansoni	histone deacetylase hda2	0.021	0.2439	0.2372
Brugia malayi	prolyl oligopeptidase family protein	0.0082	0.0763	0.0763
Brugia malayi	Bromodomain containing protein	0.0073	0.0642	0.0642
Onchocerca volvulus		0.0104	0.1045	0.094
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0146	0.1601	0.147
Echinococcus granulosus	dihydrofolate reductase	0.0042	0.0237	0.015
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0049	0.033	0.0178
Trypanosoma cruzi	Ring finger domain/Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0043	0.0242	0.0089
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0391	0.4819	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0175	0.198	0.1854
Loa Loa (eye worm)	matrixin family protein	0.0168	0.189	0.1795
Brugia malayi	Histone deacetylase family protein	0.053	0.6646	0.6646
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0082	0.0763	0.0618
Loa Loa (eye worm)	histone deacetylase 7A	0.053	0.6646	0.6607
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0043	0.0242	0.0189
Leishmania major	cathepsin L-like protease	0.0062	0.0498	0.035
Brugia malayi	histone deacetylase 1 (HD1)	0.0391	0.4819	0.4819
Mycobacterium ulcerans	hydrolase	0.0092	0.0894	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0379	0.0267
Trichomonas vaginalis	histone deacetylase, putative	0.0391	0.4819	1
Trypanosoma cruzi	histone deacetylase, putative	0.021	0.2439	0.2321
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0677	0.0568
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0146	0.1601	0.147
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.0242	0.0189
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0082	0.0763	0.1305
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0084	0.0787	0.0706
Mycobacterium ulcerans	peptide deformylase	0.0458	0.5706	1
Trypanosoma brucei	Peptide deformylase 2	0.0175	0.198	0.1854
Brugia malayi	BRCA1-associated protein 2 containing protein	0.0043	0.0242	0.0242

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 38 nM	Binding affinity to BACE assessed as displacement of [3H]BMS-599240	ChEMBL.	19375914
IC50 (binding)	= 117 nM	Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production	ChEMBL.	19375914

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: CHEMBL557352

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1053967