TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.817 | Formula: C19H17ClN4O
H donors: 0 H acceptors: 3 LogP: 3.17 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1nc(nc(c1)c1ccncc1)N1CCOCC1
InChi: 1S/C19H17ClN4O/c20-16-3-1-14(2-4-16)17-13-18(15-5-7-21-8-6-15)23-19(22-17)24-9-11-25-12-10-24/h1-8,13H,9-12H2
InChiKey: WQTSPZYCTKJQOJ-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 cruzi	quinonoid dihydropteridine reductase, putative	0.0333	0.3314	0.2086
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.0324	0.1029
Loa Loa (eye worm)	ACC-1 protein	0.0056	0.0324	0.0395
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.003	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0402	0.405	0.4946
Echinococcus multilocularis	potassium voltage gated channel protein	0.0089	0.068	0.2161
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0056	0.0324	0.0324
Brugia malayi	excitatory GABA receptor EXP-1A	0.0056	0.0324	0.0324
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0214	0.2028	0.2028
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0056	0.0324	0.1029
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0056	0.0324	0.1029
Leishmania major	quinonoid dihydropteridine reductase	0.0333	0.3314	0.2086
Brugia malayi	Pre-SET motif family protein	0.0031	0.0057	0.0056
Echinococcus granulosus	carbonic anhydrase II	0.0214	0.2028	0.6444
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0056	0.0324	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Entamoeba histolytica	hypothetical protein	0.003	0.0047	0.5
Schistosoma mansoni	dihydropteridine reductase	0.0318	0.3147	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0128	0.1097	0.1097
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0089	0.068	0.2161
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0056	0.0324	0.0324
Schistosoma mansoni	hypothetical protein	0.0128	0.1097	0.3487
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.0324	0.0324
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.0324	0.0324
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.0324	0.1029
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.0324	0.0324
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0056	0.0324	0.1029
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0786	0.8188	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0056	0.0324	0.0324
Plasmodium falciparum	carbonic anhydrase	0.0128	0.1097	0.5
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Trichomonas vaginalis	set domain proteins, putative	0.0246	0.237	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0047	0.0057
Onchocerca volvulus		0.0031	0.0057	0.0238
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0057	0.0179
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.2049	0.2502
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0056	0.0324	0.0395
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0085	0.0638	0.2028
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0056	0.0324	0.1029
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.0324	0.0324
Onchocerca volvulus		0.003	0.0047	0.0196
Onchocerca volvulus		0.003	0.0047	0.0196
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.0324	0.1029
Loa Loa (eye worm)	hypothetical protein	0.003	0.0047	0.0057
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0786	0.8188	1
Schistosoma mansoni	carbonic anhydrase-related	0.0128	0.1097	0.3487
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0056	0.0324	0.0324
Brugia malayi	Cation transporter family protein	0.0056	0.0324	0.0324
Onchocerca volvulus	Putative nachr subunit	0.0056	0.0324	0.1366
Schistosoma mansoni	carbonic anhydrase-related	0.0128	0.1097	0.3487
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0128	0.1097	0.1097
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.003	0.0047	0.0148
Echinococcus granulosus	nAChR subunit	0.003	0.0047	0.0148
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.0324	0.0324
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0056	0.0324	0.1029
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0047	0.0047
Echinococcus multilocularis	glycine receptor subunit beta	0.0056	0.0324	0.1029
Echinococcus multilocularis	NAD(P) binding domain	0.0318	0.3147	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.0214	0.2028	0.2477
Echinococcus granulosus	nAChR subunit	0.0056	0.0324	0.1029
Echinococcus multilocularis	nAChR subunit	0.0056	0.0324	0.1029
Echinococcus multilocularis	glycine receptor subunit beta	0.0056	0.0324	0.1029
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0056	0.0324	0.0395
Leishmania major	quinonoid dihydropteridine reductase	0.0333	0.3314	0.2086
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.0324	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1097	0.134
Toxoplasma gondii	6,7-dihydropteridine reductase	0.0318	0.3147	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0047	0.0047
Echinococcus granulosus	glycine receptor subunit beta	0.0056	0.0324	0.1029
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0056	0.0324	0.1029
Loa Loa (eye worm)	LGC-31 protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.003	0.0047	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.003	0.0047	0.0057
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0214	0.2028	0.6444
Loa Loa (eye worm)	hypothetical protein	0.003	0.0047	0.0057
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0057	0.0179
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0056	0.0324	0.1029
Echinococcus multilocularis	carbonic anhydrase II	0.0214	0.2028	0.6444
Brugia malayi	Pre-SET motif family protein	0.0216	0.2049	0.2048
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0128	0.1097	0.1097
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0135	0.1177	0.3738
Leishmania major	quinonoid dihydropteridine reductase	0.0333	0.3314	0.2086
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0056	0.0324	0.1029
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0135	0.1177	0.3738
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0056	0.0324	0.1029
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.0324	0.0324
Schistosoma mansoni	voltage-gated potassium channel	0.0089	0.068	0.216
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0057	0.0179
Onchocerca volvulus		0.0246	0.237	1
Plasmodium vivax	SET domain protein, putative	0.0031	0.0057	0.5
Schistosoma mansoni	nAChR subunit	0.0056	0.0324	0.1029
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0057	0.018
Brugia malayi	Cation transporter family protein	0.0135	0.1177	0.1177
Leishmania major	quinonoid dihydropteridine reductase	0.0333	0.3314	0.2086
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Onchocerca volvulus		0.0056	0.0324	0.1366
Schistosoma mansoni	nAChR subunit	0.0056	0.0324	0.1029
Brugia malayi	dihydropteridine reductase-like	0.0318	0.3147	0.3147
Leishmania major	quinonoid dihydropteridine reductase	0.0333	0.3314	0.2086
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.0324	0.0324
Loa Loa (eye worm)	dihydropteridine reductase-PC	0.0318	0.3147	0.3844
Brugia malayi	Cation transporter family protein	0.0056	0.0324	0.0324
Echinococcus multilocularis	carbonic anhydrase	0.0128	0.1097	0.3487
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0057	0.018
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.003	0.0047	0.0057
Echinococcus granulosus	carbonic anhydrase	0.0128	0.1097	0.3487
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.0324	0.1029
Onchocerca volvulus		0.0056	0.0324	0.1366
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0128	0.1097	0.134
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0056	0.0324	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0089	0.068	0.083
Schistosoma mansoni	neurotransmitter gated ion channel	0.003	0.0047	0.0148
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0786	0.8188	0.8188
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0056	0.0324	0.0324
Echinococcus multilocularis	carbonic anhydrase	0.0128	0.1097	0.3487
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0057	0.0069
Schistosoma mansoni	nAChR subunit	0.0056	0.0324	0.1029
Schistosoma mansoni	nAChR subunit	0.0056	0.0324	0.1029
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.0324	0.1029
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0214	0.2028	0.2028
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0056	0.0324	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0109	0.09	0.1098
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0089	0.068	0.068
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.003	0.0047	0.0057
Loa Loa (eye worm)	GABA receptor subunit	0.003	0.0047	0.0057
Echinococcus granulosus	NADP binding domain	0.0318	0.3147	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.003	0.0047	0.0047
Echinococcus multilocularis	carbonic anhydrase	0.0128	0.1097	0.3487
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Echinococcus granulosus	glycine receptor subunit beta	0.0056	0.0324	0.1029
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0056	0.0324	0.0324
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0056	0.0324	0.1029
Schistosoma mansoni	carbonic anhydrase	0.0128	0.1097	0.3487
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0056	0.0324	0.1029
Leishmania major	C-8 sterol isomerase-like protein	0.0786	0.8188	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0047	0.0057
Toxoplasma gondii	hypothetical protein	0.0128	0.1097	0.3368
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.0324	0.0324
Schistosoma mansoni	nAChR subunit	0.0056	0.0324	0.1029
Schistosoma mansoni	nAChR subunit	0.0056	0.0324	0.1029
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0057	0.018
Onchocerca volvulus		0.0135	0.1177	0.4965
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0128	0.1097	0.1097
Echinococcus granulosus	carbonic anhydrase	0.0128	0.1097	0.3487
Onchocerca volvulus		0.0135	0.1177	0.4965
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0056	0.0324	0.1029
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0056	0.0324	0.0395
Echinococcus granulosus	potassium voltage gated channel protein	0.0089	0.068	0.2161
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1177	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1097	0.134
Schistosoma mansoni	carbonic anhydrase-related	0.0128	0.1097	0.3487
Echinococcus multilocularis	nAChR subunit	0.003	0.0047	0.0148
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0214	0.2028	0.6444
Loa Loa (eye worm)	hypothetical protein	0.0786	0.8188	1
Onchocerca volvulus		0.0135	0.1177	0.4965
Leishmania major	quinonoid dihydropteridine reductase	0.0333	0.3314	0.2086
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.003	0.0047	0.0148
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.0324	0.1029
Schistosoma mansoni	nAChR subunit	0.0056	0.0324	0.1029
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0057	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.0324	0.0324
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0056	0.0324	0.1029
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0056	0.0324	0.1029
Schistosoma mansoni	voltage-gated potassium channel	0.0089	0.068	0.216
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.0324	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1097	0.134
Echinococcus granulosus	carbonic anhydrase	0.0128	0.1097	0.3487
Leishmania major	quinonoid dihydropteridine reductase	0.0333	0.3314	0.2086
Onchocerca volvulus		0.0056	0.0324	0.1366
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.0324	0.1029
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0214	0.2028	0.2477
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0044	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	ACC-1 protein	0.0056	0.0324	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1177	0.1437
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0128	0.1097	0.1097

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	3.78	Calculated partition coefficient (clogP)	ChEMBL.	15780626
MIC (functional)	= 10 ug ml-1	Minimum inhibitory concentration required against development of Plasmodium falciparum (NF-54 strain) ring stage parasite into the schizont stage during 40 h incubation	ChEMBL.	15780626
MIC (functional)	= 10 ug ml-1	Minimum inhibitory concentration required against development of Plasmodium falciparum (NF-54 strain) ring stage parasite into the schizont stage during 40 h incubation	ChEMBL.	15780626

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: CHEMBL361404

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 318016