TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 556.644 | Formula: C30H38F2N4O4
H donors: 3 H acceptors: 4 LogP: 3.55 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCCCN1CC([C@H](C1=O)CC)C(=O)N[C@H]([C@@H]([C@@H]1NCN(C1=O)Cc1ccccc1)O)Cc1cc(F)cc(c1)F
InChi: 1S/C30H38F2N4O4/c1-3-5-11-35-17-24(23(4-2)29(35)39)28(38)34-25(14-20-12-21(31)15-22(32)13-20)27(37)26-30(40)36(18-33-26)16-19-9-7-6-8-10-19/h6-10,12-13,15,23-27,33,37H,3-5,11,14,16-18H2,1-2H3,(H,34,38)/t23-,24?,25+,26+,27+/m1/s1
InChiKey: OWICHBITKWEVMT-UROOZZFMSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 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
Echinococcus granulosus	protein kinase c iota type	0.0107	0.0811	0.0811
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0107	0.0811	0.0811
Schistosoma mansoni	memapsin-2 (A01 family)	0.0521	0.8196	0.8167
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0206	0.2573	0.2573
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0437	0.6698	1
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0622	1	1
Onchocerca volvulus		0.0418	0.6356	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0437	0.6698	1
Echinococcus multilocularis	serine threonine protein kinase	0.0107	0.0811	0.0811
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0811	0.0754
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0123	0.1089	0.1419
Echinococcus multilocularis	nervana 2	0.0206	0.2573	0.2573
Trypanosoma brucei	Aminopeptidase M1, putative	0.0123	0.1089	0.1974
Entamoeba histolytica	protein kinase, putative	0.0314	0.4492	0.6625
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0229	0.2983	0.4316
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0437	0.6698	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0245	0.3264	0.3264
Loa Loa (eye worm)	phosphatidylinositol 3	0.0553	0.8775	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0314	0.4492	0.5028
Entamoeba histolytica	protein kinase, putative	0.0334	0.486	0.7189
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0334	0.486	0.5455
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0123	0.1089	0.1419
Loa Loa (eye worm)	hypothetical protein	0.008	0.0316	0.018
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0208	0.2614	0.3752
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.014	0.1386	0.1874
Schistosoma mansoni	serine/threonine-protein kinase	0.0229	0.2983	0.2868
Echinococcus granulosus	serine:threonine protein kinase N2	0.0107	0.0811	0.0811
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.008	0.0316	0.0316
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0338	0.4931	0.5538
Entamoeba histolytica	hypothetical protein	0.0368	0.5473	0.8126
Trichomonas vaginalis	AGC family protein kinase	0.0334	0.486	0.7189
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0437	0.6698	1
Echinococcus granulosus	NDR protein kinase	0.0107	0.0811	0.0811
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0123	0.1089	1
Trichomonas vaginalis	AGC family protein kinase	0.0334	0.486	0.7189
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0229	0.2983	0.4316
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0071	0.0161	0.0161
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0071	0.0161	0.0161
Echinococcus multilocularis	protein kinase c epsilon type	0.0107	0.0811	0.0811
Schistosoma mansoni	atypical protein kinase C	0.0107	0.0811	0.066
Brugia malayi	protein kinase C II.	0.0107	0.0811	0.0994
Loa Loa (eye worm)	hypothetical protein	0.008	0.0316	0.018
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0437	0.6698	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0107	0.0811	0.0811
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0107	0.0811	0.0811
Entamoeba histolytica	protein kinase 2, putative	0.0208	0.2614	0.3752
Echinococcus multilocularis	Glutaredoxin protein 5	0.0206	0.2573	0.2573
Echinococcus granulosus	nervana 2	0.0206	0.2573	0.2573
Echinococcus granulosus	nervana 2	0.0206	0.2573	0.2573
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0107	0.0811	0.0811
Trypanosoma cruzi	Protein kinase B	0.0229	0.2983	0.4316
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0368	0.5473	0.8126
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0107	0.0811	0.0754
Entamoeba histolytica	protein kinase, putative	0.0334	0.486	0.7189
Echinococcus multilocularis	rac serine:threonine kinase	0.0229	0.2983	0.2983
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0206	0.2573	0.2573
Echinococcus multilocularis	nervana 2	0.0206	0.2573	0.2573
Loa Loa (eye worm)	hypothetical protein	0.0245	0.3264	0.3603
Brugia malayi	Protein kinase domain containing protein	0.0334	0.486	0.7189
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0334	0.486	1
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.0811	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0295	0.4159	0.4641
Echinococcus granulosus	Glutaredoxin protein 5	0.0206	0.2573	0.2573
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.008	0.0316	0.0237
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0622	1	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0208	0.2614	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0124	0.1098	0.1087
Trichomonas vaginalis	AGC family protein kinase	0.0334	0.486	0.7189
Echinococcus granulosus	protein kinase c epsilon type	0.0107	0.0811	0.0811
Echinococcus granulosus	Protein kinase C brain isozyme	0.0107	0.0811	0.0811
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.014	0.1386	0.1874
Mycobacterium ulcerans	aminopeptidase N PepN	0.0123	0.1089	0.5
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0245	0.3264	0.3264
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0107	0.0811	0.0811
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0811	0.066
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.008	0.0316	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0192	0.2325	0.2512
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.014	0.1386	0.1245
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0332	0.482	0.7127
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0811	0.066
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0123	0.1089	0.0943
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.014	0.1386	0.1874
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0107	0.0811	0.0754
Giardia lamblia	Kinase, AGC PKA	0.0208	0.2614	0.6925
Trichomonas vaginalis	AGC family protein kinase	0.0334	0.486	0.7189
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0811	0.066
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0229	0.2983	0.4316
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0107	0.0811	0.0811
Echinococcus granulosus	aminopeptidase N	0.0418	0.6356	0.6356
Toxoplasma gondii	AGC kinase	0.0314	0.4492	1
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0071	0.0161	0.0161
Trypanosoma cruzi	aminopeptidase, putative	0.0123	0.1089	0.1419
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.014	0.1386	0.1874
Brugia malayi	Hr1 repeat family protein	0.0107	0.0811	0.0994
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0123	0.1089	0.0943
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.0811	0.0994
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0811	0.066
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0185	0.2193	0.3109
Brugia malayi	Protein kinase domain containing protein	0.0107	0.0811	0.0994
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0263	0.3595	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.014	0.1386	0.1874
Brugia malayi	hypothetical protein	0.0123	0.1089	0.1419
Echinococcus multilocularis	Zinc finger, PHD finger	0.0071	0.0161	0.0161
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0107	0.0811	0.0754
Entamoeba histolytica	aminopeptidase, putative	0.0123	0.1089	0.1419
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.014	0.1386	0.1874
Echinococcus granulosus	serine/threonine protein kinase	0.0229	0.2983	0.2983
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0107	0.0811	0.0754
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0437	0.6698	1
Loa Loa (eye worm)	hypothetical protein	0.0375	0.5583	0.6295
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0176	0.2039	0.2873
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0208	0.2614	0.2614
Schistosoma mansoni	serine/threonine-protein kinase	0.0229	0.2983	0.2868
Entamoeba histolytica	protein kinase, putative	0.0107	0.0811	0.0994
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0332	0.482	0.7127
Echinococcus granulosus	protein kinase C gamma type	0.0107	0.0811	0.0811
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0124	0.1098	0.1432
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0811	0.066
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0245	0.3264	0.4747
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0123	0.1089	1
Brugia malayi	Peptidase family M1 containing protein	0.0418	0.6356	0.9476
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0107	0.0811	0.0811
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0105	0.0769	0.093
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0811	0.066
Schistosoma mansoni	serine/threonine kinase	0.0107	0.0811	0.066
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0437	0.6698	1
Brugia malayi	Peptidase family M1 containing protein	0.0123	0.1089	0.1419
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0107	0.0811	0.0811
Trichomonas vaginalis	AGC family protein kinase	0.0334	0.486	0.7189
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0107	0.0811	0.0754
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.014	0.1386	0.2607
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0123	0.1089	0.1419
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0208	0.2614	1
Echinococcus multilocularis	protein kinase c iota type	0.0107	0.0811	0.0811
Brugia malayi	p70 ribosomal S6 kinase beta	0.0314	0.4492	0.6625
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0123	0.1089	0.1089
Brugia malayi	Protein kinase domain containing protein	0.0107	0.0811	0.0994
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0107	0.0811	0.0811
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0123	0.1089	0.1419
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.0811	0.0994
Echinococcus granulosus	serine threonine protein kinase nrc	0.0208	0.2614	0.2614
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0107	0.0811	0.0754
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.014	0.1386	0.1874
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0811	0.066
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0123	0.1089	0.1974
Trypanosoma brucei	Aminopeptidase M1, putative	0.0123	0.1089	0.1974
Echinococcus multilocularis	aminopeptidase N	0.0418	0.6356	0.6356
Trichomonas vaginalis	AGC family protein kinase	0.0334	0.486	0.7189
Trichomonas vaginalis	AGC family protein kinase	0.0334	0.486	0.7189
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0107	0.0811	0.0811
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0208	0.2614	0.2614
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0123	0.1089	0.1089
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0421	0.641	0.9559
Loa Loa (eye worm)	aminopeptidase N	0.0123	0.1089	0.1077
Trichomonas vaginalis	AGC family protein kinase	0.0128	0.1179	0.1557

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 88 nM	Inhibition of BACE1	ChEMBL.	18468890
IC50 (binding)	= 12000 nM	Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA	ChEMBL.	18468890

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: CHEMBL522803

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1022599