TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.468 | Formula: C25H22N4O
H donors: 0 H acceptors: 1 LogP: 4.52 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCN(c1ccc2c(c1)oc1c(n2)c2ccccc2/c(=N\c2ccncc2)/c1)CC
InChi: 1S/C25H22N4O/c1-3-29(4-2)18-9-10-21-23(15-18)30-24-16-22(27-17-11-13-26-14-12-17)19-7-5-6-8-20(19)25(24)28-21/h5-16H,3-4H2,1-2H3/b27-22-
InChiKey: HBSWMATYASLRBW-QYQHSDTDSA-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
Onchocerca volvulus		0.0115	0.0251	0.0251
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0288	0.4054	0.4054
Schistosoma mansoni	cathepsin s	0.0185	0.1791	0.1791
Trypanosoma cruzi	cysteine proteinase, putative	0.0288	0.4054	0.4054
Echinococcus granulosus	cathepsin L cysteine protease	0.0288	0.4054	0.4054
Brugia malayi	cathepsin L-like precursor	0.0374	0.5946	0.5946
Onchocerca volvulus		0.0115	0.0251	0.0251
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0288	0.4054	0.4054
Echinococcus granulosus	cysteine protease	0.0288	0.4054	0.4054
Mycobacterium ulcerans	glutaminase	0.027	0.3652	0.5
Brugia malayi	Cathepsin L-like precursor	0.0374	0.5946	0.5946
Loa Loa (eye worm)	hypothetical protein	0.0374	0.5946	0.5946
Brugia malayi	Cathepsin L-like precursor	0.0374	0.5946	0.5946
Onchocerca volvulus		0.0115	0.0251	0.0251
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0374	0.5946	0.5946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0288	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.0288	0.4054	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0288	0.4054	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0185	0.1791	0.1791
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0374	0.5946	0.5946
Entamoeba histolytica	cysteine proteinase, putative	0.0374	0.5946	0.5946
Brugia malayi	cathepsin F-like cysteine proteinase	0.0185	0.1791	0.1791
Onchocerca volvulus		0.0115	0.0251	0.0251
Schistosoma mansoni	glutaminase	0.027	0.3652	0.3652
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Loa Loa (eye worm)	glutaminase 2	0.027	0.3652	0.3652
Brugia malayi	Cathepsin L-like precursor	0.0185	0.1791	0.1791
Loa Loa (eye worm)	hypothetical protein	0.0374	0.5946	0.5946
Entamoeba histolytica	cysteine proteinase 2	0.0288	0.4054	0.4054
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0115	0.0251	0.0251
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0288	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0288	0.4054	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0288	0.4054	0.4054
Plasmodium vivax	unspecified product	0.0288	0.4054	0.4054
Brugia malayi	glutaminase DH11.1	0.027	0.3652	0.3652
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0251	0.0251
Trypanosoma cruzi	cysteine peptidase, putative	0.0185	0.1791	0.1791
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0115	0.0251	0.0251
Onchocerca volvulus		0.0115	0.0251	0.0251
Echinococcus multilocularis	cathepsin L	0.0288	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0288	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0374	0.5946	0.5946
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0374	0.5946	0.5946
Loa Loa (eye worm)	hypothetical protein	0.0185	0.1791	0.1791
Loa Loa (eye worm)	hypothetical protein	0.0185	0.1791	0.1791
Trichomonas vaginalis	glutaminase, putative	0.027	0.3652	0.3652
Echinococcus granulosus	cathepsin L	0.0288	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0374	0.5946	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0288	0.4054	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.0374	0.5946	0.5946
Plasmodium vivax	vivapain-3	0.0288	0.4054	0.4054
Echinococcus granulosus	cathepsin l1	0.0374	0.5946	0.5946
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Plasmodium vivax	unspecified product	0.0185	0.1791	0.1791
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0288	0.4054	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0288	0.4054	0.4054
Onchocerca volvulus		0.0115	0.0251	0.0251
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0115	0.0251	0.0251
Trypanosoma cruzi	cruzipain precursor, putative	0.0185	0.1791	0.1791
Plasmodium vivax	vivapain-1	0.0288	0.4054	0.4054
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0185	0.1791	0.1791
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0288	0.4054	0.4054
Loa Loa (eye worm)	glutaminase	0.027	0.3652	0.3652
Entamoeba histolytica	cysteine protease, putative	0.0288	0.4054	0.4054
Onchocerca volvulus		0.0374	0.5946	0.5946
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0115	0.0251	0.0251
Entamoeba histolytica	cysteine proteinase 1, putative	0.0288	0.4054	0.4054
Trypanosoma cruzi	cysteine protease, putative	0.0288	0.4054	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0288	0.4054	0.4054
Onchocerca volvulus		0.0115	0.0251	0.0251
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0185	0.1791	0.1791
Entamoeba histolytica	cysteine proteinase, putative	0.0288	0.4054	0.4054
Onchocerca volvulus		0.0115	0.0251	0.0251
Brugia malayi	Papain family cysteine protease containing protein	0.0288	0.4054	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0288	0.4054	0.4054

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)		Toxicity in NMRI mouse infected with Plasmodium berghei ANKA expressing green fluorescent protein assessed as lethality at 2000 mg/kg, po qd administered for 3 consecutive days	ChEMBL.	24900219
Activity (ADMET)		Phototoxicity against mouse at 300 mg/kg, po	ChEMBL.	24900219
Activity (functional)	= 78 %	Antimalarial activity against Plasmodium berghei ANKA expressing green fluorescent protein infected in NMRI mouse assessed as cure rate at 30 mg/kg, po qd administered for 3 consecutive days	ChEMBL.	24900219
Activity (functional)	= 100 %	Antimalarial activity against Plasmodium berghei ANKA expressing green fluorescent protein infected in NMRI mouse assessed as cure rate at 100 mg/kg, po qd administered for 3 consecutive days	ChEMBL.	24900219
Drug uptake (ADMET)		Biodistribution in mouse eyes at 100 mg/kg, po administered as single dose	ChEMBL.	24900219
GI (functional)	= 26 %	Antimalarial activity against Plasmodium berghei ANKA expressing green fluorescent protein infected in NMRI mouse assessed as growth inhibition at 10 mg/kg, po qd administered for 3 consecutive days measured on day 4 post parasitic infection	ChEMBL.	24900219
GI (functional)	= 99 %	Antimalarial activity against Plasmodium berghei ANKA expressing green fluorescent protein infected in NMRI mouse assessed as growth inhibition at 30 mg/kg, po qd administered for 3 consecutive days measured on day 4 post parasitic infection	ChEMBL.	24900219
GI (functional)	> 99.9 %	Antimalarial activity against Plasmodium berghei ANKA expressing green fluorescent protein infected in NMRI mouse assessed as growth inhibition at 100 mg/kg, po qd administered for 3 consecutive days measured on day 4 post parasitic infection	ChEMBL.	24900219
IC50 (functional)	= 11 nM	Antimalarial activity against Plasmodium falciparum NFS4 assessed as inhibition of [3H]hypoxanthine incorporation preincubated for 48 hrs measured 24 hrs post [3H]hypoxanthine addition by liquid scintillation counting	ChEMBL.	24856305
IC50 (functional)	= 6500 nM	Antiparasitic activity against Leishmania donovani	ChEMBL.	24900219
IC50 (functional)	= 11300 nM	Antiparasitic activity against Trypanosoma cruzi	ChEMBL.	24900219
IC50 (functional)	= 36000 nM	Antiparasitic activity against Trypanosoma brucei rhodesiense	ChEMBL.	24900219
IC50 (functional)	= 0.0076 uM	Antimalarial activity against chloroquine and pyrimethamine resistant Plasmodium falciparum K1	ChEMBL.	24900219
Inhibition (binding)	= 80 %	Inhibition of human recombinant A3 receptor at 1 uM	ChEMBL.	24900219
Inhibition (binding)	= 80 %	Inhibition of human recombinant D3 receptor at 1 uM	ChEMBL.	24900219
Inhibition (functional)	= 99 %	Antimalarial activity against Plasmodium berghei ANKA infected in NMRI mouse at 100 mg/kg, po administered as single dose	ChEMBL.	24900219
Inhibition (functional)	> 99.9 %	Antimalarial activity against Plasmodium berghei NK-65 infected in ICR mouse assessed as inhibition of parasitemia at 100 mg/kg, po administered as single dose on day 1 measured on day 4	ChEMBL.	24900219
MSD (functional)	= 4 day	Antimalarial activity against Plasmodium berghei ANKA expressing green fluorescent protein infected in NMRI mouse assessed as survival days at 10 mg/kg, po qd administered for 3 consecutive days	ChEMBL.	24900219
MSD (functional)	= 14.6 day	Antimalarial activity against Plasmodium berghei NK-65 infected in ICR mouse assessed as survival days at 100 mg/kg, po administered as single dose (Rvb = 6 days)	ChEMBL.	24900219
MSD (functional)	= 16 day	Antimalarial activity against Plasmodium berghei ANKA infected in NMRI mouse assessed as survival days at 100 mg/kg, po administered as single dose	ChEMBL.	24900219
MSD (functional)	= 27.2 day	Antimalarial activity against Plasmodium berghei ANKA expressing green fluorescent protein infected in NMRI mouse assessed as survival days at 30 mg/kg, po qd administered for 3 consecutive days	ChEMBL.	24900219
MSD (functional)	> 30 day	Antimalarial activity against Plasmodium berghei ANKA expressing green fluorescent protein infected in NMRI mouse assessed as survival days at 100 mg/kg, po qd administered for 3 consecutive days	ChEMBL.	24900219

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Trypanosoma cruzi	ChEMBL23	24900219
Leishmania donovani	ChEMBL23	24900219
Plasmodium falciparum	ChEMBL23	24856305

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: CHEMBL1780224

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1508293