TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 317.384 | Formula: C20H19N3O
H donors: 1 H acceptors: 0 LogP: 4.24 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)[nH]c(cc2=NN=CC=Cc1ccccc1)C
InChi: 1S/C20H19N3O/c1-15-13-20(18-11-10-17(24-2)14-19(18)22-15)23-21-12-6-9-16-7-4-3-5-8-16/h3-14H,1-2H3,(H,22,23)
InChiKey: MPWVBYKIQPIQPR-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
Echinococcus multilocularis	acetylcholinesterase	0.0628	0.8953	0.8921
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0482	0.0398
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0106	0.1315	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1315	0.1342
Echinococcus multilocularis	neuroligin	0.0106	0.1315	0.1048
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0069	0.0775	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0181	0.2407	0.258
Echinococcus granulosus	carboxylesterase 5A	0.0628	0.8953	0.8921
Schistosoma mansoni	hypothetical protein	0.017	0.2245	0.2007
Brugia malayi	Carboxylesterase family protein	0.0106	0.1315	0.1468
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0106	0.1315	1
Brugia malayi	Melibiase family protein	0.0069	0.0775	0.0866
Echinococcus multilocularis	microtubule associated protein 2	0.07	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0106	0.1315	0.5
Loa Loa (eye worm)	hypothetical protein	0.0628	0.8953	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0482	0.0398
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.1281	0.1013
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0298	0.5
Schistosoma mansoni	hypothetical protein	0.017	0.2245	0.2007
Brugia malayi	Carboxylesterase family protein	0.0628	0.8953	1
Schistosoma mansoni	hypothetical protein	0.0106	0.1319	0.1052
Schistosoma mansoni	BC026374 protein (S09 family)	0.0106	0.1315	0.1048
Loa Loa (eye worm)	carboxylesterase	0.0106	0.1315	0.1342
Echinococcus granulosus	neuroligin	0.0106	0.1315	0.1048
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0165	0.2179	0.1939
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0165	0.2179	0.2321
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0298	0.0189
Loa Loa (eye worm)	carboxylesterase	0.0106	0.1315	0.1342
Brugia malayi	Carboxylesterase family protein	0.0106	0.1315	0.1468
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1315	0.1342
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2039	0.2163
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0298	1
Echinococcus granulosus	acetylcholinesterase	0.0628	0.8953	0.8921
Schistosoma mansoni	hypothetical protein	0.0049	0.0482	0.019
Onchocerca volvulus		0.0106	0.1315	0.1242
Brugia malayi	hypothetical protein	0.0106	0.1315	0.1468
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0482	0.019
Echinococcus granulosus	BC026374 protein S09 family	0.0106	0.1315	0.1048
Onchocerca volvulus		0.0106	0.1315	0.1242
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.1281	0.1013
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0106	0.1315	0.1048
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.0482	0.019
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0069	0.0775	0.4692
Loa Loa (eye worm)	hypothetical protein	0.0628	0.8953	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1315	0.1342
Loa Loa (eye worm)	acetylcholinesterase 1	0.0628	0.8953	1
Schistosoma mansoni	alpha-glucosidase	0.0142	0.1842	0.1592
Echinococcus granulosus	GPCR family 2	0.0049	0.0482	0.019
Schistosoma mansoni	acetylcholinesterase	0.0106	0.1315	0.1048
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0106	0.1319	0.1473
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0106	0.1315	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1315	0.1342
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0482	0.0539
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.1281	0.1013
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.0482	0.019
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0106	0.1315	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0482	0.0539
Trypanosoma brucei	glucosidase, putative	0.0037	0.0298	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.1281	0.1013
Onchocerca volvulus		0.0106	0.1315	0.1242
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.0138
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0432	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0775	0.073
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0482	0.019
Brugia malayi	hypothetical protein	0.0151	0.1976	0.2207
Echinococcus multilocularis	acetylcholinesterase	0.0628	0.8953	0.8921
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0156	0.2039	0.2278
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0106	0.1315	0.1048
Schistosoma mansoni	hypothetical protein	0.0049	0.0482	0.019
Echinococcus granulosus	lysosomal alpha glucosidase	0.0165	0.2179	0.1939
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0165	0.2179	0.1939
Echinococcus granulosus	para nitrobenzyl esterase	0.0106	0.1315	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1315	0.1342
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0104	0.1281	0.1013
Brugia malayi	Carboxylesterase family protein	0.0628	0.8953	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0106	0.1315	0.1048
Echinococcus multilocularis	carboxylesterase 5A	0.0628	0.8953	0.8921
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0181	0.2407	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1315	0.1342
Loa Loa (eye worm)	carboxylesterase	0.0628	0.8953	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0106	0.1315	0.1048
Onchocerca volvulus		0.0106	0.1315	0.1242
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0106	0.1315	0.1048
Schistosoma mansoni	hypothetical protein	0.0049	0.0482	0.019
Schistosoma mansoni	hypothetical protein	0.0049	0.0482	0.019
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0104	0.1281	0.1013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0432	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1976	0.2092
Brugia malayi	Carboxylesterase family protein	0.0106	0.1315	0.1468
Brugia malayi	hypothetical protein	0.0025	0.0131	0.0146
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0628	0.8953	0.8921
Echinococcus granulosus	acetylcholinesterase	0.0628	0.8953	0.8921
Brugia malayi	N-terminal motif family protein	0.0181	0.2407	0.2689
Schistosoma mansoni	alpha-glucosidase	0.0142	0.1842	0.1592
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.0298	0.0333
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0156	0.2039	0.2278
Toxoplasma gondii	melibiase subfamily protein	0.0104	0.1281	1
Schistosoma mansoni	gliotactin	0.0106	0.1315	0.1048
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0104	0.1281	0.1013
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0106	0.1315	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.0138
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0432	0.0138
Brugia malayi	Carboxylesterase family protein	0.0106	0.1315	0.1468
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0106	0.1315	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0106	0.1315	0.1048
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0165	0.2179	0.2434
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0482	0.019
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0069	0.0775	0.0492
Onchocerca volvulus		0.0106	0.1315	0.1242
Onchocerca volvulus		0.0151	0.1976	0.6544
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0432	0.0341
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0432	0.0138
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0298	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0432	0.0482
Trichomonas vaginalis	spcc417.12 protein, putative	0.0106	0.1315	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1319	0.1346
Echinococcus granulosus	geminin	0.017	0.2245	0.2007
Schistosoma mansoni	microtubule-associated protein tau	0.07	1	1
Leishmania major	alpha glucosidase II subunit, putative	0.0037	0.0298	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0298	1
Echinococcus multilocularis	geminin	0.017	0.2245	0.2007
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1315	0.1342
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0156	0.2039	0.2163
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.0138
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0298	0.1452

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0.78 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 2 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 3.21 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 4.29 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 18 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 56 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 99 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 4.14	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 2 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 18 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 56 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 99 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.07	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.84169 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL531477
Search by GSK

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 596855