TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.468 | Formula: C25H22N4O2
H donors: 1 H acceptors: 2 LogP: 3.99 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: NC1=N[C@]2(CO1)c1cc(ccc1Oc1c2cc(cc1)c1cncnc1)C#CC(C)(C)C
InChi: 1S/C25H22N4O2/c1-24(2,3)9-8-16-4-6-21-19(10-16)25(14-30-23(26)29-25)20-11-17(5-7-22(20)31-21)18-12-27-15-28-13-18/h4-7,10-13,15H,14H2,1-3H3,(H2,26,29)/t25-/m1/s1
InChiKey: HBGLVJABBICLQC-RUZDIDTESA-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
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
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
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858

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
Plasmodium falciparum	plasmepsin I	0.0021	0.0044	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0016	0.0015
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0021	0.0044	0.3691
Plasmodium falciparum	plasmepsin IV	0.0021	0.0044	0.5
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.1381	0.4892	0.4891
Loa Loa (eye worm)	aspartyl protease 6	0.0021	0.0044	0.0043
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Toxoplasma gondii	aspartyl protease	0.0021	0.0044	0.5
Plasmodium vivax	plasmepsin V, putative	0.0021	0.0044	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.0021	0.0044	0.0043
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.2701	0.9599	0.9599
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.0044	0.0043
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Mycobacterium ulcerans	transmembrane transport protein	0.0008	0	0.5
Trypanosoma brucei	C-8 sterol isomerase, putative	0.2701	0.9599	0.5
Toxoplasma gondii	aspartyl protease ASP1	0.0021	0.0044	0.5
Plasmodium falciparum	plasmepsin V	0.0021	0.0044	0.5
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.2701	0.9599	0.5
Plasmodium falciparum	plasmepsin III	0.0021	0.0044	0.5
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.0044	0.0043
Plasmodium falciparum	plasmepsin II	0.0021	0.0044	0.5
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.0044	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0129	0.0127
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0129	0.0127
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0021	0.0044	0.0043
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.0044	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0021	0.0044	0.0043
Plasmodium falciparum	plasmepsin X	0.0021	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0108	0.0106
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0021	0.0044	0.0043
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0044	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0118	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0021	0.0044	0.0043
Brugia malayi	aspartic protease BmAsp-1, identical	0.0021	0.0044	0.0043
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0016	0.0015
Brugia malayi	Pepsin A precursor	0.0021	0.0044	0.0043
Leishmania major	C-8 sterol isomerase-like protein	0.2701	0.9599	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0016	0.0015
Plasmodium vivax	plasmepsin IV, putative	0.0021	0.0044	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0016	0.0015
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0008	0	0.5
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0021	0.0044	0.5
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0044	0.5
Brugia malayi	hypothetical protein	0.0021	0.0044	0.0043
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0021	0.0044	0.0043
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Plasmodium falciparum	plasmepsin VII	0.0021	0.0044	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0143	0.0142
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0129	0.0127
Plasmodium falciparum	plasmepsin VI	0.0021	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0043
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0016	0.0015
Plasmodium falciparum	plasmepsin VIII, putative	0.0021	0.0044	0.5
Brugia malayi	hypothetical protein	0.0021	0.0044	0.0043
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0129	0.0127
Schistosoma mansoni	memapsin-2 (A01 family)	0.0521	0.1827	0.1826
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.2813	1	1
Echinococcus granulosus	vesicular acetylcholine transporter	0.2813	1	1
Toxoplasma gondii	aspartyl protease ASP3	0.0021	0.0044	0.5
Plasmodium falciparum	plasmepsin IX	0.0021	0.0044	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0143	0.0142
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Loa Loa (eye worm)	hypothetical protein	0.2701	0.9599	0.9599
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0021	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0043
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0016	0.0015
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Schistosoma mansoni	vesicular acetylcholine transporter	0.2813	1	1
Echinococcus multilocularis	vesicular acetylcholine transporter	0.2813	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0118	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0044	0.0043
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.2813	1	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0016	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0043
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0016	0.0015

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 17 uL/min.mg	Clearance in human liver microsomes at 1 uM after 30 mins	ChEMBL.	25389560
IC50 (binding)	= 2 nM	Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity	ChEMBL.	25389560
IC50 (binding)	= 36 nM	Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA	ChEMBL.	25389560
Ki (binding)	= 0.15 uM	Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay	ChEMBL.	25389560

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: CHEMBL3354689

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 948274