TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.531 | Formula: C25H29N5
H donors: 2 H acceptors: 3 LogP: 5.86 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nnc2c1c(c1ccc(cc1)C(C)(C)C)c([nH]n2)c1ccc(cc1)C(C)(C)C
InChi: 1S/C25H29N5/c1-24(2,3)17-11-7-15(8-12-17)19-20-22(26)28-30-23(20)29-27-21(19)16-9-13-18(14-10-16)25(4,5)6/h7-14,27H,26H2,1-6H3
InChiKey: FLPYZWJDFPTFKD-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
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.1357	0.1087
Echinococcus granulosus	lamin dm0	0.003	0.3269	0.3269
Echinococcus granulosus	intermediate filament protein	0.003	0.3269	0.3269
Echinococcus multilocularis	musashi	0.003	0.3269	0.3269
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Entamoeba histolytica	hypothetical protein	0.004	0.5379	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0994	0.0712
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.5379	0.4869
Loa Loa (eye worm)	RNA binding protein	0.0061	1	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1357	0.3157
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.1357	0.3157
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.1357	0.3157
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0994	0.0994
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.1357	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.2143	1
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1357	1
Brugia malayi	hypothetical protein	0.004	0.5379	0.5235
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.5379	0.5379
Loa Loa (eye worm)	intermediate filament protein	0.003	0.3269	0.3269
Entamoeba histolytica	hypothetical protein	0.004	0.5379	1
Onchocerca volvulus		0.003	0.3269	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Echinococcus granulosus	lamin	0.003	0.3269	0.3269
Brugia malayi	RNA recognition motif domain containing protein	0.0061	1	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.2143	1
Schistosoma mansoni	lamin	0.003	0.3269	0.2526
Schistosoma mansoni	intermediate filament proteins	0.003	0.3269	0.2526
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.1357	0.1357
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.1357	0.1357
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.1357	0.1357
Echinococcus multilocularis	lamin	0.003	0.3269	0.3269
Brugia malayi	hypothetical protein	0.0024	0.2143	0.1898
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.2143	1
Schistosoma mansoni	lamin	0.003	0.3269	0.2526
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.5379	0.5379
Entamoeba histolytica	hypothetical protein	0.004	0.5379	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0994	0.0994
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1357	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.3153	0.3153
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.1357	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0994	0.0712
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0994	0.0994
Loa Loa (eye worm)	TAR-binding protein	0.0061	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0994	0.0994
Leishmania major	hypothetical protein, conserved	0.0024	0.2143	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0994	0.0994
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0994	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0994	0.0994
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.2143	1
Onchocerca volvulus		0.003	0.3269	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.1357	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.3269	0.3269
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Echinococcus granulosus	tar DNA binding protein	0.0061	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.2143	1
Echinococcus multilocularis	lamin dm0	0.003	0.3269	0.3269
Echinococcus multilocularis	tar DNA binding protein	0.0061	1	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1357	0.3157
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.1357	0.0828
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0994	0.0994
Schistosoma mansoni	ap endonuclease	0.0021	0.1357	0.0403
Loa Loa (eye worm)	hypothetical protein	0.003	0.3269	0.3269
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.2143	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0335	0.0033
Schistosoma mansoni	hypothetical protein	0.004	0.5379	0.4869
Schistosoma mansoni	ap endonuclease	0.0021	0.1357	0.0403
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0335	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0024	0.2143	0.2143
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.2143	1
Brugia malayi	intermediate filament protein	0.003	0.3269	0.3058
Brugia malayi	TAR-binding protein	0.0061	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.3269	0.3058
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.1357	1
Entamoeba histolytica	hypothetical protein	0.004	0.5379	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.1357	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0 uM	Cytotoxic effect against human prostate carcinoma cell line (PC-3)	ChEMBL.	16250643
IC50 (functional)	= 8.5 uM	Cytotoxic effect against human colon carcinoma cell line (HT-29)	ChEMBL.	16250643
IC50 (functional)	= 8.5 uM	Cytotoxic effect against human colon carcinoma cell line (HT-29)	ChEMBL.	16250643
IC50 (functional)	= 8.78 uM	Cytotoxic effect against human cervical carcinoma cell line (HeLa)	ChEMBL.	16250643
IC50 (functional)	= 8.78 uM	Cytotoxic effect against human cervical carcinoma cell line (HeLa)	ChEMBL.	16250643
IC50 (binding)	> 50 uM	Inhibitory concentration against CDK1/Cyclin B complex from Marthasterias glacialis M-phase oocytes	ChEMBL.	16250643

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16250643

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 342750