TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 324.357 | Formula: C16H12N4O2S
H donors: 1 H acceptors: 5 LogP: 2.11 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ncccc1CSc1nc(O)c(c2c1COCC2)C#N
InChi: 1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)
InChiKey: RMZOHPFYZBRDJW-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	hydroxysteroid (11-beta) dehydrogenase 1	Starlite/ChEMBL	References
Mus musculus	hydroxysteroid 11-beta dehydrogenase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	short chain dehydrogenase	Get druggable targets OG5_132866	All targets in OG5_132866
Mycobacterium tuberculosis	Probable oxidoreductase	Get druggable targets OG5_132866	All targets in OG5_132866

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxysteroid 11-beta dehydrogenase 1	292 aa	246 aa	25.2 %
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxysteroid (11-beta) dehydrogenase 1	292 aa	250 aa	24.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	isoleucyl-tRNA synthetase, putative	0.0061	0.0257	0.103
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0018	0.003	0.0186
Mycobacterium leprae	isoleucyl-tRNA synthetase IleS	0.0061	0.0257	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0056	0.0311
Echinococcus granulosus	geminin	0.0105	0.0494	0.3173
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.023	0.1164	0.1163
Chlamydia trachomatis	leucine--tRNA ligase	0.0013	0.0001	0.0005
Leishmania major	4-coumarate:coa ligase-like protein	0.0017	0.0024	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.026
Trichomonas vaginalis	phosphofructokinase, putative	0.0022	0.0049	0.1112
Brugia malayi	serine/threonine-protein kinase plk-2	0.0059	0.0245	0.125
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.023	0.1164	0.1163
Schistosoma mansoni	lamin	0.0038	0.0135	0.0827
Plasmodium vivax	threonine--tRNA ligase, putative	0.0047	0.0184	0.1578
Trypanosoma cruzi	NAD+ synthase, putative	0.0021	0.0042	0.0179
Onchocerca volvulus	UPF0528 protein homolog	0.0023	0.0056	0.2265
Brugia malayi	leucyl-tRNA synthetase	0.0022	0.0047	0.0132
Mycobacterium leprae	PROBABLE GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE NADE (NAD(+) SYNTHASE [GLUTAMINE-HYDROLYSING])	0.0021	0.0042	0.0061
Brugia malayi	threonyl-tRNA synthetase, cytoplasmic	0.0053	0.0218	0.1095
Echinococcus multilocularis	isoleucyl tRNA synthetase, cytoplasmic	0.0061	0.0257	0.158
Entamoeba histolytica	fatty acid elongase, putative	0.003	0.0091	0.1787
Mycobacterium ulcerans	valyl-tRNA synthetase	0.0022	0.0047	0.0047
Onchocerca volvulus		0.0014	0.0008	0.0313
Trypanosoma cruzi	NAD+ synthase, putative	0.0021	0.0042	0.0179
Wolbachia endosymbiont of Brugia malayi	formamidopyrimidine-DNA glycosylase	0.0092	0.0423	0.3371
Trichomonas vaginalis	CAMK family protein kinase	0.0029	0.0087	0.1951
Trypanosoma cruzi	polo-like protein kinase, putative	0.0059	0.0245	0.1052
Chlamydia trachomatis	valine--tRNA ligase	0.0022	0.0047	0.0401
Trichomonas vaginalis	CAMK family protein kinase	0.0059	0.0245	0.5514
Trichomonas vaginalis	alpha-glucosidase, putative	0.0022	0.0052	0.1159
Onchocerca volvulus		0.0022	0.0047	0.1889
Trichomonas vaginalis	isoleucyl tRNA synthetase, putative	0.0061	0.0257	0.5786
Schistosoma mansoni	6-phosphofructokinase	0.0082	0.0368	0.2262
Trichomonas vaginalis	phosphofructokinase, putative	0.0082	0.0368	0.828
Echinococcus granulosus	leucyl tRNA synthetase	0.0022	0.0047	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.013
Mycobacterium ulcerans	acyl-CoA synthetase	0.0017	0.0024	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.013
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0022	0.0052	0.0736
Chlamydia trachomatis	dihydrofolate reductase	0.0043	0.0164	0.1404
Leishmania major	leucyl-tRNA synthetase, putative	0.0022	0.0047	0.0116
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0446	0.2322	1
Trypanosoma cruzi	leucyl-tRNA synthetase, putative	0.0022	0.0047	0.0199
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.023	0.1164	1
Schistosoma mansoni	alpha-glucosidase	0.0087	0.0397	0.2441
Trichomonas vaginalis	alpha-glucosidase, putative	0.0022	0.0052	0.1159
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0022	0.0052	0.0312
Trichomonas vaginalis	threonyl-tRNA synthetase, putative	0.0047	0.0184	0.4134
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0096	0.0445	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0001	0.0003
Schistosoma mansoni	isoleucine--tRNA ligase	0.0061	0.0257	0.158
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0087	0.0484
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0017	0.002	0.0171
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0022	0.0049	0.1324
Brugia malayi	hypothetical protein	0.0029	0.0087	0.0359
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0446	0.2322	1
Schistosoma mansoni	kinase	0.003	0.0091	0.0555
Plasmodium falciparum	threonine--tRNA ligase	0.0047	0.0184	0.1578
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.023	0.1164	0.1163
Mycobacterium leprae	Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.059	0.3091	1
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	0.0446	0.2322	1
Echinococcus multilocularis	Threonyl tRNA synthetase, C	0.0053	0.0218	0.1336
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0059	0.0245	0.1363
Schistosoma mansoni	valine-tRNA ligase	0.0022	0.0047	0.0284
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0096	0.0445	0.3819
Schistosoma mansoni	leucyl-tRNA synthetase	0.0022	0.0047	0.0284
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0022	0.0049	0.0095
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0043	0.0164	0.0163
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0022	0.0052	0.0102
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0017	0.002	0.0171
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0303	0.1556	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0038	0.0135	0.0629
Echinococcus granulosus	lamin dm0	0.0038	0.0135	0.0863
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0017	0.002	0.0084
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0017	0.0024	0.0023
Treponema pallidum	NAD synthetase	0.0021	0.0042	0.1132
Echinococcus multilocularis	valyl tRNA synthetase	0.0022	0.0047	0.0284
Plasmodium vivax	isoleucine--tRNA ligase, putative	0.0061	0.0257	0.2209
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0446	0.2322	1
Entamoeba histolytica	fatty acid elongase, putative	0.003	0.0091	0.1787
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0096	0.0445	1
Schistosoma mansoni	rab6-interacting	0.0029	0.0087	0.0532
Toxoplasma gondii	valyl-tRNA synthetase	0.0022	0.0047	0.0087
Leishmania major	4-coumarate:coa ligase-like protein	0.0017	0.0024	0.0014
Echinococcus granulosus	6 phosphofructokinase	0.0082	0.0368	0.2362
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0022	0.0052	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0188	0.1045
Mycobacterium ulcerans	acyl-CoA synthetase	0.0017	0.0024	0.0023
Loa Loa (eye worm)	6-phosphofructokinase	0.0082	0.0368	0.2048
Echinococcus granulosus	neutral alpha glucosidase AB	0.0022	0.0052	0.0326
Giardia lamblia	Kinase, PLK	0.0059	0.0245	0.5612
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0043	0.0164	0.0456
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0096	0.0445	0.1382
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0101	0.0472	0.2905
Mycobacterium ulcerans	isoleucyl-tRNA synthetase	0.0061	0.0257	0.0257
Echinococcus granulosus	RUN	0.0029	0.0087	0.0556
Leishmania major	NAD synthase, putative	0.0021	0.0042	0.0096
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0059	0.0245	0.1505
Giardia lamblia	Isoleucyl-tRNA synthetase	0.0061	0.0257	0.5948
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0029	0.0087	0.0532
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.0245	0.1505
Trichomonas vaginalis	valyl-tRNA synthetase, putative	0.0013	0.0001	0.0018
Schistosoma mansoni	6-phosphofructokinase	0.0082	0.0368	0.2262
Leishmania major	valyl-tRNA synthetase, putative	0.0022	0.0047	0.0116
Toxoplasma gondii	leucyl-tRNA synthetase	0.0022	0.0047	0.0087
Brugia malayi	isoleucyl-tRNA synthetase	0.0061	0.0257	0.1318
Echinococcus granulosus	leucyl tRNA synthetase	0.0022	0.0047	0.0297
Schistosoma mansoni	rab6-interacting	0.0029	0.0087	0.0532
Brugia malayi	cytoplasmic intermediate filament protein	0.002	0.0041	0.0096
Mycobacterium leprae	Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase)	0.0047	0.0184	0.0522
Onchocerca volvulus		0.0048	0.0188	0.7658
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0446	0.2322	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0017	0.0024	0.0023
Brugia malayi	phosphofructokinase	0.0082	0.0368	0.1943
Trypanosoma cruzi	valyl-tRNA synthetase, putative	0.0022	0.0047	0.0199
Echinococcus granulosus	lamin	0.0038	0.0135	0.0863
Trypanosoma brucei	threonyl-tRNA synthetase, putative	0.0053	0.0218	0.0858
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0022	0.0049	0.0681
Schistosoma mansoni	alpha glucosidase	0.0022	0.0052	0.0312
Schistosoma mansoni	intermediate filament proteins	0.0038	0.0135	0.0827
Brugia malayi	NC domain containing protein	0.0023	0.0056	0.0184
Trichomonas vaginalis	alpha-glucosidase, putative	0.0022	0.0052	0.1159
Mycobacterium ulcerans	leucyl-tRNA synthetase	0.0013	0.0001	0.0001
Trichomonas vaginalis	leucyl-tRNA synthetase, putative	0.0013	0.0001	0.0018
Echinococcus granulosus	lipoxygenase domain containing protein	0.0029	0.0087	0.0556
Plasmodium falciparum	isoleucine--tRNA ligase, putative	0.0113	0.0539	0.463
Giardia lamblia	Histone acetyltransferase GCN5	0.0088	0.0404	1
Entamoeba histolytica	phosphofructokinase, putative	0.0082	0.0368	0.9065
Echinococcus granulosus	isoleucyl tRNA synthetase, cytoplasmic	0.0061	0.0257	0.1649
Echinococcus multilocularis	geminin	0.0105	0.0494	0.3039
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0446	0.2322	1
Mycobacterium tuberculosis	Probable valyl-tRNA synthase protein ValS (valyl-tRNA synthetase) (valine--tRNA ligase) (valine translase)	0.0022	0.0047	0.0047
Mycobacterium leprae	PROBABLE VALYL-tRNA SYNTHASE PROTEIN VALS (VALYL-tRNA SYNTHETASE) (VALINE--tRNA LIGASE) (VALINE TRANSLASE) ELONGS TO CLASS-I AMI	0.0022	0.0047	0.0076
Trichomonas vaginalis	CAMK family protein kinase	0.0059	0.0245	0.5514
Entamoeba histolytica	fatty acid elongase, putative	0.003	0.0091	0.1787
Trypanosoma brucei	hypothetical protein	0.0446	0.2322	1
Entamoeba histolytica	isoleucyl-tRNA synthetase, putative	0.0061	0.0257	0.6149
Entamoeba histolytica	valyl-tRNA synthetase, putative	0.0022	0.0047	0.0616
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0059	0.0245	0.5829
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0446	0.2322	1
Entamoeba histolytica	valyl tRNA synthetase, putative	0.0022	0.0047	0.0616
Trichomonas vaginalis	phosphofructokinase, putative	0.0022	0.0049	0.1112
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0021	0.0042	0.0256
Schistosoma mansoni	alpha-glucosidase	0.0087	0.0397	0.2441
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.023	0.1164	1
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0446	0.2322	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0022	0.0049	0.1112
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0024	0.0023
Leishmania major	4-coumarate:coa ligase-like protein	0.0017	0.0024	0.0014
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0022	0.0052	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0087	0.0484
Toxoplasma gondii	hypothetical protein	0.0023	0.0056	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0026	0.0143
Plasmodium falciparum	leucine--tRNA ligase, putative	0.0022	0.0047	0.0401
Toxoplasma gondii	leucyl-tRNA synthetase (LeuRS2)	0.0022	0.0047	0.0087
Giardia lamblia	Threonyl-tRNA synthetase	0.0047	0.0184	0.3915
Loa Loa (eye worm)	threonyl-tRNA synthetase	0.0053	0.0218	0.1211
Trichomonas vaginalis	CAMK family protein kinase	0.0029	0.0087	0.1951
Echinococcus multilocularis	musashi	0.0038	0.0135	0.0827
Plasmodium falciparum	histone acetyltransferase GCN5	0.0088	0.0404	0.3467
Schistosoma mansoni	hypothetical protein	0.0105	0.0494	0.3039
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0082	0.0368	0.1511
Mycobacterium ulcerans	hypothetical protein	0.0017	0.0024	0.0023
Echinococcus granulosus	valyl tRNA synthetase	0.0022	0.0047	0.0297
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0446	0.2322	1
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0022	0.0049	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0001	0.0003
Trichomonas vaginalis	phosphofructokinase, putative	0.0082	0.0368	0.828
Onchocerca volvulus		0.0029	0.0087	0.3538
Echinococcus multilocularis	Polycystic kidney disease protein	0.0029	0.0087	0.0532
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0096	0.0445	0.2854
Mycobacterium tuberculosis	Probable oxidoreductase	0.0676	0.3552	0.3552
Trichomonas vaginalis	phosphofructokinase, putative	0.0022	0.0049	0.1112
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0022	0.0049	0.1112
Onchocerca volvulus		0.0058	0.0244	0.9969
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0022	0.0049	0.0195
Trichomonas vaginalis	CAMK family protein kinase	0.0059	0.0245	0.5514
Echinococcus multilocularis	lamin dm0	0.0038	0.0135	0.0827
Trichomonas vaginalis	phosphofructokinase, putative	0.0022	0.0049	0.1112
Treponema pallidum	isoleucyl-tRNA synthetase	0.0061	0.0257	0.6982
Echinococcus multilocularis	leucyl tRNA synthetase	0.0022	0.0047	0.0284
Plasmodium falciparum	glutamine-dependent NAD(+) synthetase, putative	0.0021	0.0042	0.0362
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0446	0.2322	1
Brugia malayi	isoleucyl-tRNA synthetase family protein	0.0061	0.0257	0.1318
Mycobacterium ulcerans	arylamine N-acetyltransferase Nat	0.188	1	1
Toxoplasma gondii	tRNA synthetase, putative	0.0022	0.0047	0.0087
Brugia malayi	Doublecortin family protein	0.0029	0.0087	0.0359
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.0021	0.0042	0.0953
Echinococcus multilocularis	leucyl tRNA synthetase	0.0022	0.0047	0.0284
Schistosoma mansoni	hypothetical protein	0.0033	0.0107	0.0656
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0446	0.2322	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0022	0.0052	0.0736
Brugia malayi	acetyltransferase, GNAT family protein	0.0316	0.1624	0.9028
Trichomonas vaginalis	CAMK family protein kinase	0.0059	0.0245	0.5514
Schistosoma mansoni	isoleucine--tRNA ligase	0.0061	0.0257	0.158
Trypanosoma brucei	isoleucyl-tRNA synthetase, putative	0.0061	0.0257	0.103
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0017	0.0024	0.0023
Trypanosoma cruzi	hypothetical protein, conserved	0.0022	0.0052	0.0218
Echinococcus granulosus	lipoxygenase domain containing protein	0.0029	0.0087	0.0556
Echinococcus multilocularis	valyl tRNA synthetase	0.0022	0.0047	0.0284
Trichomonas vaginalis	alpha-glucosidase, putative	0.0022	0.0052	0.1159
Echinococcus granulosus	dihydrofolate reductase	0.0043	0.0164	0.1047
Toxoplasma gondii	phosphofructokinase PFKII	0.0022	0.0049	0.0095
Toxoplasma gondii	isoleucyl-tRNA synthetase family protein	0.0061	0.0257	0.0772
Brugia malayi	6-phosphofructokinase	0.0082	0.0368	0.1943
Mycobacterium tuberculosis	Possible DNA glycosylase	0.0092	0.0423	0.0423
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0022	0.0052	0.1159
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0059	0.0245	0.0977
Plasmodium vivax	valine--tRNA ligase, putative	0.0022	0.0047	0.0401
Onchocerca volvulus		0.0038	0.0135	0.5495
Loa Loa (eye worm)	hypothetical protein	0.0348	0.1796	1
Echinococcus granulosus	intermediate filament protein	0.0038	0.0135	0.0863
Echinococcus granulosus	valyl tRNA synthetase	0.0022	0.0047	0.0297
Echinococcus multilocularis	RUN	0.0029	0.0087	0.0532
Giardia lamblia	Valine-tRNA ligase	0.0022	0.0047	0.0127
Brugia malayi	dihydrofolate reductase family protein	0.0043	0.0164	0.079
Schistosoma mansoni	hypothetical protein	0.0233	0.1181	0.7271
Plasmodium falciparum	isoleucine--tRNA ligase, putative	0.0061	0.0257	0.2209
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0038	0.0135	0.075
Treponema pallidum	valyl-tRNA synthetase	0.0022	0.0047	0.1256
Onchocerca volvulus		0.0038	0.0135	0.5495
Echinococcus multilocularis	dihydrofolate reductase	0.0043	0.0164	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0135	0.075
Trichomonas vaginalis	CAMK family protein kinase	0.0059	0.0245	0.5514
Schistosoma mansoni	threonyl-tRNA synthetase	0.0043	0.0159	0.0978
Mycobacterium ulcerans	short chain dehydrogenase	0.0676	0.3552	0.3552
Plasmodium vivax	glutamine-dependent NAD(+) synthetase, putative	0.0021	0.0042	0.0362
Brugia malayi	Dihydrofolate reductase	0.0043	0.0164	0.079
Entamoeba histolytica	acetyltransferase, GNAT family	0.0088	0.0404	1
Brugia malayi	intermediate filament protein	0.0038	0.0135	0.0629
Brugia malayi	6-phosphofructokinase	0.0082	0.0368	0.1943
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0017	0.0024	0.0023
Trypanosoma brucei	glucosidase, putative	0.0022	0.0052	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0018	0.003	0.0164
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0082	0.0368	0.1123
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0022	0.0052	0.0285
Echinococcus granulosus	Polycystic kidney disease protein	0.0029	0.0087	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0257	0.1431
Echinococcus multilocularis	dnaJ subfamily B	0.0233	0.1181	0.7271
Trypanosoma brucei	polo-like protein kinase	0.0059	0.0245	0.0977
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.023	0.1164	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0059	0.0245	1
Trichomonas vaginalis	CAMK family protein kinase	0.0059	0.0245	0.5514
Entamoeba histolytica	leucyl-tRNA synthetase, putative	0.0022	0.0047	0.0616
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0316	0.1624	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.013
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0082	0.0368	0.0368
Mycobacterium ulcerans	6-phosphofructokinase	0.0082	0.0368	0.0368
Mycobacterium leprae	Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE)	0.0092	0.0423	0.1303
Plasmodium falciparum	valine--tRNA ligase, putative	0.0022	0.0047	0.0401
Leishmania major	alpha glucosidase II subunit, putative	0.0022	0.0052	0.0136
Trypanosoma cruzi	polo-like protein kinase, putative	0.0059	0.0245	0.1052
Brugia malayi	valyl-tRNA synthetase family protein	0.0022	0.0047	0.0132
Trypanosoma brucei	NAD+ synthase, putative	0.0021	0.0042	0.0096
Trichomonas vaginalis	phosphofructokinase, putative	0.0082	0.0368	0.828
Wolbachia endosymbiont of Brugia malayi	isoleucyl-tRNA synthetase	0.0061	0.0257	0.1883
Schistosoma mansoni	lipoxygenase	0.0081	0.0368	0.226
Plasmodium vivax	6-phosphofructokinase, putative	0.0022	0.0049	0.0423
Echinococcus multilocularis	isoleucyl tRNA synthetase, mitochondrial	0.0048	0.0188	0.1152
Entamoeba histolytica	threonyl-tRNA synthetase, putative	0.0047	0.0184	0.4216
Trypanosoma brucei	calpain, putative	0.0446	0.2322	1
Loa Loa (eye worm)	acetyltransferase	0.0316	0.1624	0.904
Loa Loa (eye worm)	6-phosphofructokinase	0.0082	0.0368	0.2048
Entamoeba histolytica	fatty acid elongase, putative	0.003	0.0091	0.1787
Mycobacterium tuberculosis	Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase)	0.0047	0.0184	0.0184
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0446	0.2322	1
Wolbachia endosymbiont of Brugia malayi	threonyl-tRNA synthetase	0.0047	0.0184	0.1226
Loa Loa (eye worm)	doublecortin family protein	0.0029	0.0087	0.0484
Plasmodium vivax	multidomain scavenger receptor, putative	0.0029	0.0087	0.0748
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0101	0.0472	0.2532
Trypanosoma cruzi	threonyl-tRNA synthetase, putative	0.0053	0.0218	0.0934
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0131	0.073
Entamoeba histolytica	phosphofructokinase, putative	0.0082	0.0368	0.9065
Schistosoma mansoni	polycystin 1-related	0.0029	0.0087	0.0532
Toxoplasma gondii	pantoate-beta-alanine ligase	0.059	0.3091	1
Trichomonas vaginalis	leucyl-tRNA synthetase, putative	0.0022	0.0047	0.1056
Echinococcus multilocularis	lamin	0.0038	0.0135	0.0827
Mycobacterium ulcerans	NAD synthetase	0.0021	0.0042	0.0042
Trypanosoma brucei	calpain-like protein, putative	0.0446	0.2322	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0029	0.0087	0.0532
Echinococcus granulosus	dnaJ subfamily B	0.0233	0.1181	0.7592
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0081	0.0368	0.2359
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0022	0.0052	0.1159
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0022	0.0049	0.0423
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.023	0.1164	1
Leishmania major	threonyl-tRNA synthetase, putative	0.0053	0.0218	0.0858
Toxoplasma gondii	isoleucyl-tRNA synthetase, putative	0.0022	0.0047	0.0087
Entamoeba histolytica	fatty acid elongase, putative	0.003	0.0091	0.1787
Echinococcus multilocularis	6 phosphofructokinase	0.0082	0.0368	0.2262
Chlamydia trachomatis	isoleucine--tRNA ligase	0.0061	0.0257	0.2209
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.002	0.0041	0.0224
Echinococcus granulosus	isoleucyl trna synthetase mitochondrial	0.0048	0.0188	0.1203
Entamoeba histolytica	phosphofructokinase, putative	0.0082	0.0368	0.9065
Echinococcus granulosus	Threonyl tRNA synthetase C	0.0053	0.0218	0.1395
Mycobacterium tuberculosis	Isoleucyl-tRNA synthetase IleS	0.0039	0.0142	0.0141
Schistosoma mansoni	dihydrofolate reductase	0.0043	0.0164	0.1003
Mycobacterium ulcerans	formamidopyrimidine-DNA glycosylase	0.0092	0.0423	0.0423
Toxoplasma gondii	glutamine-dependent NAD(+) synthetase protein, putative	0.0021	0.0042	0.0072
Toxoplasma gondii	6-phosphofructokinase	0.0022	0.0049	0.0095
Trypanosoma cruzi	hypothetical protein, conserved	0.0022	0.0052	0.0218
Treponema pallidum	threonyl-tRNA synthetase	0.0047	0.0184	0.4982
Mycobacterium tuberculosis	Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing])	0.0021	0.0042	0.0042
Echinococcus granulosus	lysosomal alpha glucosidase	0.0101	0.0472	0.3033
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0022	0.0052	0.0158
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0316	0.1624	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0059	0.0245	0.1571
Entamoeba histolytica	NAD synthetase, putative	0.0021	0.0042	0.0495
Chlamydia trachomatis	methionine--tRNA ligase	0.0013	0.0001	0.0005
Trypanosoma brucei	leucyl-tRNA synthetase, putative	0.0022	0.0047	0.0116
Mycobacterium tuberculosis	Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase)	0.0092	0.0423	0.0423
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.023	0.1164	0.1163
Schistosoma mansoni	valine-tRNA ligase	0.0022	0.0047	0.0284
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0081	0.0368	0.226
Leishmania major	ATP-dependent phosphofructokinase	0.0082	0.0368	0.1511
Plasmodium vivax	6-phosphofructokinase, putative	0.0022	0.0049	0.0423
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0082	0.0368	0.1582
Trichomonas vaginalis	leucyl-tRNA synthetase, putative	0.0022	0.0047	0.1056
Trichomonas vaginalis	alpha-glucosidase, putative	0.0022	0.0052	0.1159
Mycobacterium ulcerans	pantoate--beta-alanine ligase	0.059	0.3091	0.3091
Schistosoma mansoni	loxhd1	0.0029	0.0087	0.0532
Mycobacterium ulcerans	threonyl-tRNA synthetase	0.0047	0.0184	0.0184
Trichomonas vaginalis	phosphofructokinase, putative	0.0022	0.0049	0.1112
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0026	0.0143
Trichomonas vaginalis	phosphofructokinase, putative	0.0082	0.0368	0.828
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0446	0.2322	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0082	0.0368	1
Schistosoma mansoni	lamin	0.0038	0.0135	0.0827
Schistosoma mansoni	lipoxygenase	0.0029	0.0087	0.0532
Mycobacterium ulcerans	formamidopyrimidine-DNA glycosylase	0.0092	0.0423	0.0423
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0017	0.0024	0.0023
Brugia malayi	small heat shock protein	0.0348	0.1796	1
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0022	0.0049	0.0423
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0043	0.0164	0.0163
Onchocerca volvulus		0.0017	0.0024	0.0931
Onchocerca volvulus		0.0029	0.0087	0.3538
Trypanosoma cruzi	isoleucyl-tRNA synthetase, putative	0.0061	0.0257	0.1105
Schistosoma mansoni	hypothetical protein	0.0105	0.0494	0.3039
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0024	0.0023
Plasmodium vivax	hypothetical protein, conserved	0.0022	0.0047	0.0401
Trichomonas vaginalis	isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative	0.0013	0.0001	0.0018
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0101	0.0472	0.2905
Schistosoma mansoni	hypothetical protein	0.0029	0.0087	0.0532
Trichomonas vaginalis	CAMK family protein kinase	0.0059	0.0245	0.5514
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0446	0.2322	1
Loa Loa (eye worm)	intermediate filament protein	0.0038	0.0135	0.075
Loa Loa (eye worm)	isoleucyl-tRNA synthetase	0.0061	0.0257	0.1431
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0022	0.0049	0.0423
Chlamydia trachomatis	threonine--tRNA ligase	0.0053	0.0218	0.1869
Trypanosoma brucei	valyl-tRNA synthetase, putative	0.0022	0.0047	0.0116
Loa Loa (eye worm)	phosphofructokinase	0.0082	0.0368	0.2048
Brugia malayi	hypothetical protein	0.0029	0.0087	0.0359
Loa Loa (eye worm)	dihydrofolate reductase	0.0043	0.0164	0.0909
Mycobacterium tuberculosis	Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.059	0.3091	0.3091
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0446	0.2322	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0096	0.0445	0.1382
Plasmodium falciparum	valine--tRNA ligase, putative	0.0022	0.0047	0.0401
Brugia malayi	Valyl-tRNA synthetase	0.0022	0.0047	0.0132
Toxoplasma gondii	threonyl-tRNA synthetase family protein	0.0047	0.0184	0.0533
Trypanosoma cruzi	threonyl-tRNA synthetase, putative	0.0053	0.0218	0.0934
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0101	0.0472	0.2629
Plasmodium falciparum	LCCL domain-containing protein	0.0029	0.0087	0.0748
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0018	0.003	0.0178

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 2.9 uM.hr	AUC (0 to 8 hrs) in Balb/C mouse at 10 umol/kg, po	ChEMBL.	21983444
Cmax (ADMET)	= 0.5 uM	Cmax in Balb/C mouse at 10 umol/kg, po	ChEMBL.	21983444
IC50 (binding)	= 12 nM	Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader	ChEMBL.	21983444
IC50 (binding)	= 105 nM	Inhibition of mouse 11beta-HSD1	ChEMBL.	21983444
IC50 (binding)	= 270 nM	Inhibition of 11beta-HSD1 in human HEK cells	ChEMBL.	21983444
IC50 (binding)	= 3966 nM	Inhibition of 11beta-HSD1 in mouse 3T3L1 cells	ChEMBL.	21983444
Stability (ADMET)	= 0.01 nmol/min	Metabolic stability of the compound in mouse liver microsomes assessed as stability rate per mg of protein at 300 uM after 10 mins by LC-MS/MS analysis in presence of NADPH	ChEMBL.	21983444
Tmax (ADMET)	= 4 hr	Tmax in Balb/C mouse at 10 umol/kg, po	ChEMBL.	21983444

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.

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External resources for this compound

ChEMBL: CHEMBL1911701

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1575826