TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.471 | Formula: C24H23N5O3
H donors: 1 H acceptors: 2 LogP: 3.73 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O1CCN(CC1)c1ccc(cc1)c1cnc2n1ccnc2NCc1ccc2c(c1)OCO2
InChi: 1S/C24H23N5O3/c1-6-21-22(32-16-31-21)13-17(1)14-26-23-24-27-15-20(29(24)8-7-25-23)18-2-4-19(5-3-18)28-9-11-30-12-10-28/h1-8,13,15H,9-12,14,16H2,(H,25,26)
InChiKey: RHDCGVAREMUNJH-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	Intermediate filament tail domain containing protein	0.0111	0.0806	0.235
Loa Loa (eye worm)	transcription factor SMAD2	0.0256	0.2173	0.6333
Brugia malayi	beta-lactamase family protein	0.0077	0.0477	0.139
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0111	0.0806	0.235
Schistosoma mansoni	lamin	0.0111	0.0806	0.2168
Toxoplasma gondii	LsmAD domain-containing protein	0.0127	0.0953	1
Leishmania major	hypothetical protein, conserved	0.0077	0.0477	0.5005
Schistosoma mansoni	transcription factor LCR-F1	0.0114	0.0828	0.2233
Loa Loa (eye worm)	RNA binding protein	0.0389	0.3431	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0261	0.0761
Loa Loa (eye worm)	hypothetical protein	0.0075	0.046	0.134
Schistosoma mansoni	tar DNA-binding protein	0.0389	0.3431	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.049	0.4381	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0127	0.0953	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0077	0.0477	0.04
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0114	0.0828	0.0754
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0114	0.0828	0.0754
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.0787	0.2294
Loa Loa (eye worm)	TAR-binding protein	0.0389	0.3431	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0054	0.0261	0.0183
Trichomonas vaginalis	esterase, putative	0.0077	0.0477	0.5
Loa Loa (eye worm)	beta-lactamase	0.0077	0.0477	0.139
Entamoeba histolytica	hypothetical protein	0.0114	0.0828	1
Echinococcus multilocularis	lamin dm0	0.0111	0.0806	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0242	0.0705
Brugia malayi	cytoplasmic intermediate filament protein	0.006	0.0317	0.0924
Brugia malayi	beta-lactamase family protein	0.0077	0.0477	0.139
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.006	0.0317	0.0924
Echinococcus granulosus	beta LACTamase domain containing family member	0.0077	0.0477	0.04
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.0787	0.2294
Echinococcus granulosus	lamin	0.0111	0.0806	0.0732
Mycobacterium tuberculosis	Probable hydrolase	0.0077	0.0477	0.1089
Trypanosoma cruzi	PAB1-binding protein , putative	0.0127	0.0953	1
Brugia malayi	RNA recognition motif domain containing protein	0.0389	0.3431	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0077	0.0477	0.139
Mycobacterium ulcerans	hypothetical protein	0.0077	0.0477	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0477	0.139
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0077	0.0477	0.1089
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0477	0.139
Mycobacterium tuberculosis	Probable lipase LipD	0.0077	0.0477	0.1089
Plasmodium falciparum	ataxin-2 like protein, putative	0.0127	0.0953	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0256	0.2173	0.6333
Mycobacterium tuberculosis	Probable esterase LipL	0.0077	0.0477	0.1089
Schistosoma mansoni	tar DNA-binding protein	0.0389	0.3431	1
Leishmania major	hypothetical protein, conserved	0.0127	0.0953	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.046	0.134
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0787	0.2294
Trichomonas vaginalis	penicillin-binding protein, putative	0.0077	0.0477	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0077	0.0477	0.1089
Schistosoma mansoni	cellular tumor antigen P53	0.0159	0.1252	0.3499
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0787	0.2294
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.0477	0.5
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0953	0.2778
Entamoeba histolytica	hypothetical protein	0.0114	0.0828	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0477	0.139
Onchocerca volvulus		0.0077	0.0477	0.3809
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0077	0.0477	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1252	0.365
Schistosoma mansoni	hypothetical protein	0.0075	0.046	0.1134
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0477	0.1185
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0477	0.1089
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.0477	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0077	0.0477	1
Brugia malayi	hypothetical protein	0.0114	0.0828	0.2414
Echinococcus granulosus	tar DNA binding protein	0.0389	0.3431	0.3378
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.0787	0.2294
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0389	0.3431	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.008	0.0233
Trichomonas vaginalis	penicillin-binding protein, putative	0.0077	0.0477	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.008	0.0233
Schistosoma mansoni	tar DNA-binding protein	0.0389	0.3431	1
Onchocerca volvulus		0.0159	0.1252	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0127	0.0953	1
Brugia malayi	hypothetical protein	0.0127	0.0953	0.2778
Schistosoma mansoni	tar DNA-binding protein	0.0389	0.3431	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0077	0.0477	0.1089
Onchocerca volvulus		0.0111	0.0806	0.6438
Brugia malayi	intermediate filament protein	0.0111	0.0806	0.235
Brugia malayi	TAR-binding protein	0.0389	0.3431	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.0477	0.5
Onchocerca volvulus		0.0111	0.0806	0.6438
Brugia malayi	MH2 domain containing protein	0.0256	0.2173	0.6333
Echinococcus multilocularis	musashi	0.0111	0.0806	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0242	0.0705
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0054	0.0261	0.0183
Mycobacterium ulcerans	lipase LipD	0.0077	0.0477	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0477	0.139
Echinococcus multilocularis	lamin	0.0111	0.0806	0.0732
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0057	0.0291	0.0213
Echinococcus multilocularis	tar DNA binding protein	0.0389	0.3431	0.3378
Plasmodium falciparum	ataxin-2 like protein, putative	0.0127	0.0953	0.5
Echinococcus granulosus	intermediate filament protein	0.0111	0.0806	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0477	0.139
Schistosoma mansoni	intermediate filament proteins	0.0111	0.0806	0.2168
Onchocerca volvulus		0.0077	0.0477	0.3809
Mycobacterium leprae	conserved hypothetical protein	0.0077	0.0477	1
Entamoeba histolytica	hypothetical protein	0.0114	0.0828	1
Schistosoma mansoni	hypothetical protein	0.0057	0.0291	0.063
Entamoeba histolytica	hypothetical protein	0.0114	0.0828	1
Loa Loa (eye worm)	intermediate filament protein	0.0111	0.0806	0.235
Brugia malayi	RNA binding protein	0.0389	0.3431	1
Mycobacterium leprae	Probable lipase LipE	0.0077	0.0477	1
Brugia malayi	hypothetical protein	0.0082	0.0528	0.1538
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.008	0.0233
Echinococcus multilocularis	tumor protein p63	0.1084	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.008	0.0233
Trypanosoma cruzi	PAB1-binding protein , putative	0.0127	0.0953	1
Brugia malayi	beta-lactamase	0.0077	0.0477	0.139
Schistosoma mansoni	hypothetical protein	0.0114	0.0828	0.2233
Onchocerca volvulus		0.0077	0.0477	0.3809
Mycobacterium tuberculosis	Probable lipase LipE	0.0077	0.0477	0.1089
Schistosoma mansoni	lamin	0.0111	0.0806	0.2168
Schistosoma mansoni	tar DNA-binding protein	0.0389	0.3431	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0477	0.139
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0477	0.1089
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0806	0.235
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0057	0.0291	0.0213
Echinococcus granulosus	lamin dm0	0.0111	0.0806	0.0732
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0477	0.1185
Mycobacterium ulcerans	beta-lactamase	0.0077	0.0477	1
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0477	0.1089
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0077	0.0477	0.139

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
CC50 (functional)	> 10 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 10 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	> 0.927 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	> 0.927 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	> 1.25 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	> 1.25 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL599086
Search by Novartis-GNF Malaria Box

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 608950