TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.762 | Formula: C19H23BrClN3O
H donors: 1 H acceptors: 1 LogP: 4.6 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCn1c(=N)n(c2c1cccc2)CC(c1ccc(cc1)Br)O.Cl
InChi: 1S/C19H22BrN3O.ClH/c1-2-3-12-22-16-6-4-5-7-17(16)23(19(22)21)13-18(24)14-8-10-15(20)11-9-14;/h4-11,18,21,24H,2-3,12-13H2,1H3;1H
InChiKey: QHYWWVFSQKKMFW-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
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.2056	0.63
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0236	0.0236
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0334	0.0334
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0236	0.0236
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0048	0.1978	0.5294
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.1978	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.1978	0.5299
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0236	0.0236
Loa Loa (eye worm)	hypothetical protein	0.002	0.0236	0.0722
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0236	0.0236
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0334	0.0334
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0236	0.0236
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0236	0.0722
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0236	0.0236
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0036	0.1216	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0236	0.0236
Entamoeba histolytica	acyl-coA synthetase, putative	0.0048	0.1978	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.2594	0.2594
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0236	0.0236
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.2816	0.2816
Loa Loa (eye worm)	hypothetical protein	0.002	0.0236	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1216	0.3725
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1978	0.6061
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0236	0.0236
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.1978	0.5294
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0036	0.1216	0.0787
Brugia malayi	PHD-finger family protein	0.0024	0.0478	0.0736
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0236	0.0236
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0236	0.0236
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0236	0.0236
Brugia malayi	Bromodomain containing protein	0.0073	0.3524	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0048	0.1978	0.5294
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2816	0.2816
Loa Loa (eye worm)	RNA binding protein	0.0061	0.2816	0.8626
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0236	0.0236
Loa Loa (eye worm)	hypothetical protein	0.002	0.0236	0.0722
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0236	0.0236
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2656	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2816	0.2816
Schistosoma mansoni	hypothetical protein	0.0034	0.1077	0.1077
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1216	0.3725
Brugia malayi	Bromodomain containing protein	0.0037	0.1292	0.3212
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.1978	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2656	0.2656
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2656	0.2656
Mycobacterium ulcerans	hypothetical protein	0.0048	0.1978	0.5294
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0236	0.0722
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0048	0.1978	0.5665
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.2816	0.8626
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0236	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1216	0.3725
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1978	0.6061
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0334	0.0334
Loa Loa (eye worm)	hypothetical protein	0.002	0.0236	0.0722
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.2816	0.7845
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.2816	0.8626
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2656	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0048	0.1978	0.5665
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0048	0.1978	0.5294
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0236	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1557	0.4769
Schistosoma mansoni	hypothetical protein	0.0176	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0236	0.0236
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0236	0.0722
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0037	0.0114
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0236	0.0236
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.1978	0.5294
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1978	0.6061
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2816	0.2816
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0236	0.0722
Schistosoma mansoni	hypothetical protein	0.0176	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0236	0.0236
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2656	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.1978	0.5294
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.2594	0.2594
Schistosoma mansoni	zinc finger protein	0.0019	0.0153	0.0153
Schistosoma mansoni	hypothetical protein	0.002	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.002	0.0236	0.0722
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0236	0.0722
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0236	0.0236
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.1148	0.1148
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1296	0.3972
Plasmodium falciparum	acyl-CoA synthetase	0.0036	0.1216	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.2656	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0236	0.0236
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0236	0.0236
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.1148	0.1148
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2056	0.63
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0236	0.0722
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2816	0.2816
Onchocerca volvulus		0.0048	0.1978	1
Echinococcus multilocularis	zinc finger protein	0.0019	0.0153	0.0153
Echinococcus multilocularis	geminin	0.0176	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1216	0.3725
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1216	0.3725
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.1978	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0236	0.0722
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0236	0.0236
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0236	0.0236
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0236	0.0236
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0236	0.0236
Schistosoma mansoni	bromodomain containing protein	0.0061	0.2812	0.2812
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.1978	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.2056	0.5536
Brugia malayi	RNA binding protein	0.0061	0.2816	0.7845
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0048	0.1978	0.5294
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3264	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0236	0.0722
Loa Loa (eye worm)	hypothetical protein	0.002	0.0236	0.0722
Echinococcus granulosus	zinc finger protein	0.0019	0.0153	0.0153
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.2656	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0236	0.0236
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0236	0.0236
Plasmodium vivax	acyl-CoA synthetase, putative	0.0036	0.1216	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0236	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0039	0.144	0.4413
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0218	0.0667
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0236	0.0236
Schistosoma mansoni	coup transcription factor	0.002	0.0236	0.0236
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.2056	0.5536
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2816	0.2816
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.2656	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1077	0.3301
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0236	0.0236
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.2656	0.2656
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.2656	0.2656
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.1978	0.5299
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.1978	0.5299
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0236	0.0236
Brugia malayi	TAR-binding protein	0.0061	0.2816	0.7845
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.1077	0.256
Echinococcus granulosus	tar DNA binding protein	0.0061	0.2816	0.2816

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)	= 22.51 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	= 22.51 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.1406 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.1406 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	0.3902 uM	ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	= 0.466 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.466 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	0.6378 uM	ST_JUDE: Cytotoxicity against Plasmodium falciparum W2	ChEMBL.	20485428
EC50 (functional)	0.8686 uM	ST_JUDE: Cytotoxicity against Plasmodium falciparum Dd2	ChEMBL.	20485428
EC50 (functional)	1.0403 uM	ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	1.1114 uM	ST_JUDE: Cytotoxicity against Plasmodium falciparum V1/S	ChEMBL.	20485428
EC50 (functional)	1.359 uM	ST_JUDE: Cytotoxicity against Plasmodium falciparum K1	ChEMBL.	20485428
EC50 (functional)	1.9984 uM	ST_JUDE: Cytotoxicity against Plasmodium falciparum 3D7	ChEMBL.	20485428
EC50 (functional)	2.6219 uM	ST_JUDE: Cytotoxicity against Plasmodium falciparum SB-A6	ChEMBL.	20485428
EC50 (functional)	5.6181 uM	ST_JUDE: Cytotoxicity against Plasmodium falciparum D10 transfected with yeast DHOD	ChEMBL.	20485428
EC50 (functional)	6.2229 uM	ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of Trypanosoma brucei	ChEMBL.	20485428
EC50 (functional)	> 18.56 uM	ST_JUDE: Cytotoxicity using Alamar Blue to measure viability of Leishmania major	ChEMBL.	20485428
EC50	18.9341 uM	ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human epithelial hepatocellular carcinoma cells (HepG2)	ChEMBL.	20485428
EC50 (functional)	> 23.7568 uM	ST_JUDE: Growth inhibition of to Toxoplasma gondii, in human U-2OS cells, as measured by luciferase.	ChEMBL.	20485428
EC50	32.8547 uM	ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human Burkitt''s lymphoma lymphoblast cells (Raji)	ChEMBL.	20485428
EC50	> 43.3562 uM	ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human epithelial embryonic kidney cells (HEK293)	ChEMBL.	20485428
EC50	> 43.3562 uM	ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human foreskin fibroblast cells (BJ)	ChEMBL.	20485428
IFI promiscuity index	= 0.0625	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Plasmodium falciparum	ChEMBL23	18579783
Trypanosoma brucei gambiense		20485428
Trypanosoma brucei	ChEMBL23	20485428
Homo sapiens	ChEMBL23	20485428
Leishmania major	ChEMBL23	20485428

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: CHEMBL585655
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 604294