TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.485 | Formula: C25H25N3O2
H donors: 3 H acceptors: 3 LogP: 5.59 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(=O)Nc1n[nH]c2c1cc(c1ccc(cc1)CC)c(c2)c1ccc(cc1)O
InChi: 1S/C25H25N3O2/c1-3-5-24(30)26-25-22-14-20(17-8-6-16(4-2)7-9-17)21(15-23(22)27-28-25)18-10-12-19(29)13-11-18/h6-15,29H,3-5H2,1-2H3,(H2,26,27,28,30)
InChiKey: MYGIDWBZASVDSB-UHFFFAOYSA-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 brucei	calpain-like cysteine peptidase, putative	0.0119	0.3132	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0119	0.3132	1
Brugia malayi	RNA binding protein	0.0068	0.1542	0.1542
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	0.0119	0.3132	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0646	0.1245
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0646	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.1542	0.1542
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0119	0.3132	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1542	1
Trichomonas vaginalis	esterase, putative	0.0038	0.0646	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0646	0.0364
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0646	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.1542	0.1287
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0646	0.2435
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0646	0.5
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0646	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0358	0.0068
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.1542	0.1287
Brugia malayi	beta-lactamase family protein	0.0038	0.0646	0.0646
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0646	0.5
Brugia malayi	TAR-binding protein	0.0068	0.1542	0.1542
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0119	0.3132	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0646	0.2435
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0646	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1542	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0646	0.5
Trypanosoma brucei	calpain-like protein, putative	0.0119	0.3132	1
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0119	0.3132	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0646	0.0646
Toxoplasma gondii	ABC1 family protein	0.0038	0.0646	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0646	0.5
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0119	0.3132	1
Onchocerca volvulus		0.0038	0.0646	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1542	1
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0646	0.1245
Onchocerca volvulus		0.0038	0.0646	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0119	0.3132	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.7001	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1542	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0646	0.0364
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0646	0.5
Brugia malayi	hypothetical protein	0.0029	0.0358	0.0358
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0646	0.2435
Trypanosoma brucei	calpain, putative	0.0119	0.3132	1
Brugia malayi	Temporarily assigned gene name protein 44	0.0029	0.0358	0.0358
Brugia malayi	hypothetical protein	0.0027	0.0293	0.0293
Loa Loa (eye worm)	tumor suppressor	0.0343	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0646	0.2435
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0293	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0646	0.0364
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0119	0.3132	1
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0646	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0119	0.3132	1
Mycobacterium ulcerans	lipase LipD	0.0038	0.0646	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0293	0.5
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0119	0.3132	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0646	0.1245
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0646	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0646	0.0364
Loa Loa (eye worm)	RNA binding protein	0.0068	0.1542	0.1287
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0119	0.3132	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0646	0.0364
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1542	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0646	0.0364
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0646	0.5
Echinococcus granulosus	tar DNA binding protein	0.0068	0.1542	1
Trypanosoma brucei	hypothetical protein	0.0119	0.3132	1
Brugia malayi	beta-lactamase	0.0038	0.0646	0.0646
Brugia malayi	beta-lactamase family protein	0.0038	0.0646	0.0646
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0646	0.1245
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0119	0.3132	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0119	0.3132	1
Onchocerca volvulus		0.0038	0.0646	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.1542	1
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0646	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0646	0.0364
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0119	0.3132	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 49 uM	Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay	ChEMBL.	20167481

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: CHEMBL1093079

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 1118160