TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 276.741 | Formula: C14H15ClN3O-
H donors: 2 H acceptors: 0 LogP: 2.88 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)Nc1cccc(c1)OCc1ccccc1.[Cl-]
InChi: 1S/C14H15N3O.ClH/c15-14(16)17-12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11;/h1-9H,10H2,(H4,15,16,17);1H/p-1
InChiKey: GXVYMOWQWYBTHH-UHFFFAOYSA-M

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
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0052	0.0262	0.0262
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.004	0.0172	0.0172
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0289	0.0289
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0262	0.4601
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0093	0.057	0.1609
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0093	0.057	1
Onchocerca volvulus	Huntingtin homolog	0.0125	0.0814	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.0596	0.0596
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Plasmodium falciparum	thioredoxin reductase	0.0038	0.0158	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0173	0.3034
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0093	0.057	0.057
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0173	0.2153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Mycobacterium tuberculosis	Probable reductase	0.0088	0.0533	0.2903
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.0173	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0173	0.1948
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0173	0.2153
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0098	0.0608	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.0173	0.0942
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0173	0.3034
Plasmodium falciparum	glutathione reductase	0.0038	0.0158	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0127	0.2219
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0088	0.0533	0.2903
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0093	0.057	0.7095
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0093	0.057	0.7095
Loa Loa (eye worm)	glutathione reductase	0.0038	0.0158	0.1773
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.0596	0.7411
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0308	0.3466
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0093	0.057	0.1673
Trichomonas vaginalis	esterase, putative	0.0041	0.0173	0.3034
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0052	0.0262	0.0262
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.0158	0.1773
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0038	0.0158	0.0857
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0058	0.0308	0.5399
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0093	0.057	0.6419
Brugia malayi	hypothetical protein	0.0125	0.0814	0.9166
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0098	0.0608	0.3309
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0814	0.9166
Brugia malayi	beta-lactamase	0.0041	0.0173	0.1948
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0052	0.0262	0.077
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0262	0.2954
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0172	0.3017
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0088	0.0533	0.2903
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0034	0.0127	0.0371
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0093	0.057	0.1609
Brugia malayi	Thioredoxin reductase	0.0038	0.0158	0.1773
Plasmodium vivax	thioredoxin reductase, putative	0.0038	0.0158	0.9104
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0093	0.057	0.057
Trypanosoma brucei	trypanothione reductase	0.0038	0.0158	0.2763
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.0596	0.7411
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.0289	0.3601
Leishmania major	trypanothione reductase	0.0038	0.0158	0.0444
Brugia malayi	beta-lactamase family protein	0.0041	0.0173	0.1948
Onchocerca volvulus	Huntingtin homolog	0.0125	0.0814	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.0161	0.0161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0052	0.0262	0.4601
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0261	0.2935
Entamoeba histolytica	hypothetical protein	0.0052	0.0262	0.4601
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0093	0.057	0.1609
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0173	0.1948
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0262	0.2954
Mycobacterium tuberculosis	Probable dehydrogenase	0.0088	0.0533	0.2903
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.0173	0.0942
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0173	0.3034
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0173	0.1948
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0814	0.9166
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0289	0.3258
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0173	0.1948
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0093	0.057	0.1673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.0173	0.0942
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0058	0.0308	0.5399
Loa Loa (eye worm)	hypothetical protein	0.004	0.0172	0.1936
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0262	0.4601
Toxoplasma gondii	ABC1 family protein	0.0041	0.0173	0.3034
Leishmania major	hypothetical protein, conserved	0.0483	0.3545	1
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0173	0.2846
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0173	0.1948
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.0888	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0093	0.057	0.1673
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0052	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0173	0.1948
Trypanosoma cruzi	hypothetical protein, conserved	0.0465	0.3409	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0093	0.057	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0093	0.057	1
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0173	0.0942
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0289	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0173	0.1948
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0173	0.3034
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0093	0.057	0.6419
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0093	0.057	0.057
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0056	0.0289	0.1575
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0173	0.0173
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0173	0.3034
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0262	0.4601
Brugia malayi	MH2 domain containing protein	0.0134	0.0888	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0289	0.0289
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0093	0.057	0.1673
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0173	0.2846
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0093	0.057	0.1609
Brugia malayi	FAT domain containing protein	0.004	0.0172	0.1936
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0088	0.0533	0.8772
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.0596	0.7411
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0173	0.3034
Onchocerca volvulus		0.0041	0.0173	0.2125
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0093	0.057	1
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0127	0.2219
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0038	0.0158	0.0462
Brugia malayi	beta-lactamase family protein	0.0041	0.0173	0.1948
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0173	0.0508
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.0596	0.0596
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0173	0.1948
Onchocerca volvulus		0.0041	0.0173	0.2125
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.0888	1
Leishmania major	hypothetical protein, conserved	0.0041	0.0173	0.0488
Echinococcus granulosus	serine protein kinase ATM	0.0052	0.0262	0.0262
Toxoplasma gondii	FATC domain-containing protein	0.0052	0.0262	0.4601
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.0596	0.0596
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0173	0.1948
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0173	0.0942
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0289	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Schistosoma mansoni	hypothetical protein	0.004	0.0172	0.214
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0127	0.1424
Giardia lamblia	GTOR	0.0093	0.057	1
Onchocerca volvulus		0.0041	0.0173	0.2125
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0052	0.0262	0.3265
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.0596	0.0596
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0056	0.0289	0.0816
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0173	0.0508
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.0173	0.0942
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0093	0.057	1
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.0308	0.5399
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0096	0.0596	0.6705
Toxoplasma gondii	thioredoxin reductase	0.0038	0.0158	0.2763
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0262	0.4601
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0088	0.0533	0.2903
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0262	0.4601
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.0161	0.0161
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0093	0.057	0.1609
Brugia malayi	glutathione reductase	0.0038	0.0158	0.1773
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0262	0.4601
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.0608	0.3309
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.0173	0.0942
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0052	0.0262	0.3265
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0088	0.0533	0.2903
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0093	0.057	1
Plasmodium vivax	glutathione reductase, putative	0.0038	0.0158	0.9104
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0173	0.0173
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0093	0.057	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0096	0.0596	0.6705
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0259	0.1838	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0093	0.057	0.6419
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0058	0.0308	0.5399
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.0173	0.0942
Entamoeba histolytica	protein kinase rad3, putative	0.0052	0.0262	0.4601
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.004	0.0172	0.0172
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0093	0.057	0.1673
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.133	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0262	0.2954
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0173	1
Echinococcus multilocularis	serine protein kinase ATM	0.0052	0.0262	0.0262
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0173	0.0942
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0098	0.0608	0.3309
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0052	0.0262	0.077
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0093	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0093	0.057	0.057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.057	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0093	0.057	0.6419

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 8 uM	Inhibition of HIV-1 IIIB infections in C8166 cell lines was determined; 4-8 microM	ChEMBL.	15109676
IC50 (functional)	= 131 uM	Inhibition of HIV-cell fusion was determined by using cellular FIGS assay	ChEMBL.	15109676
Inhibition (functional)	= 5 mM	Inhibition of HIV-specific CD4-gp120 interaction was determined using recombinant protein	ChEMBL.	15109676
TC50 (ADMET)	= 40 uM	Therapeutic index of the compound was determined in C8166 cell lines was determined	ChEMBL.	15109676

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: 245125

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 147952