TDR Targets

Basic information

Technical information

TDR Targets ID: 1253663
Name: methyl 4-[(4-fluorophenyl)amino]-6-(4-methoxy phenyl)-2-oxocyclohex-3-ene-1-carboxylate
MW: 369.386 | Formula: C21H20FNO4
H donors: 1 H acceptors: 2 LogP: 3.74 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1C(=O)C=C(CC1c1ccc(cc1)OC)Nc1ccc(cc1)F
InChi: 1S/C21H20FNO4/c1-26-17-9-3-13(4-10-17)18-11-16(12-19(24)20(18)21(25)27-2)23-15-7-5-14(22)6-8-15/h3-10,12,18,20,23H,11H2,1-2H3
InChiKey: PITPOKMPKVZPRG-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

methyl 4-[(4-fluorophenyl)amino]-6-(4-methoxyphenyl)-2-oxo-cyclohex-3-ene-1-carboxylate
4-[(4-fluorophenyl)amino]-6-(4-methoxyphenyl)-2-oxo-1-cyclohex-3-enecarboxylic acid methyl ester
4-[(4-fluorophenyl)amino]-2-keto-6-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylic acid methyl ester
MLS000586180
SMR000204543
A3283/0139736

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Trichomonas vaginalis	acetylornithine aminotransferase, putative	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Probable aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128068	All targets in OG5_128068
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	437 aa	397 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0409	0.0705
Treponema pallidum	NADH oxidase	0.003	0.0342	0.5
Schistosoma mansoni	hypothetical protein	0.0032	0.0409	0.0498
Schistosoma mansoni	patched 1	0.0043	0.0671	0.082
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.003	0.0342	0.0238
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.003	0.0342	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0632	0.0771
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0218	0.5156	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.003	0.0342	0.0716
Brugia malayi	MH1 domain containing protein	0.0017	0.0004	0.0006
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.003	0.0342	0.0338
Brugia malayi	Niemann-Pick C1 protein precursor	0.01	0.2123	0.3658
Plasmodium falciparum	ornithine aminotransferase	0.0026	0.0246	0.0098
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0671	0.084
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.1452	0.1449
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.0671	0.0668
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0409	0.0405
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.003	0.0342	0.0716
Leishmania major	trypanothione reductase	0.0086	0.1779	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.003	0.0342	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0409	0.0699
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0741	0.0906
Trypanosoma brucei	trypanothione reductase	0.0086	0.1779	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0196	0.4596	0.886
Echinococcus multilocularis	Niemann Pick C1 protein	0.01	0.2123	0.212
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1452	0.2999
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.003	0.0342	0.0716
Trypanosoma cruzi	trypanothione reductase, putative	0.003	0.0342	0.0716
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0196	0.4596	0.886
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.003	0.0342	0.0716
Trypanosoma cruzi	trypanothione reductase, putative	0.0086	0.1779	1
Loa Loa (eye worm)	glutathione reductase	0.0086	0.1779	0.306
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.003	0.0342	0.0415
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.2201	0.3792
Schistosoma mansoni	hypothetical protein	0.0041	0.0632	0.0771
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0671	0.1151
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.003	0.0342	0.0716
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0184	0.4268	1
Echinococcus multilocularis	protein patched	0.0043	0.0671	0.0668
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0689	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0917	0.1574
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0409	0.0705
Schistosoma mansoni	hypothetical protein	0.0043	0.0689	0.0842
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0196	0.4596	0.886
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0026	0.0246	0.0098
Echinococcus granulosus	Niemann Pick C1 protein	0.0142	0.3215	0.3213
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.1452	0.789
Loa Loa (eye worm)	hypothetical protein	0.01	0.2123	0.3654
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.003	0.0342	0.0716
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.003	0.0342	0.0716
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1452	0.2999
Mycobacterium tuberculosis	Probable reductase	0.0196	0.4596	0.886
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.1371	0.2363
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.003	0.0342	0.0716
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.1452	0.2456
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0246	0.0242
Brugia malayi	Smad1	0.0017	0.0004	0.0006
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.1452	0.789
Mycobacterium tuberculosis	Probable aminotransferase	0.0184	0.4268	0.8191
Brugia malayi	CHE-14 protein	0.0043	0.0671	0.1156
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.003	0.0342	1
Brugia malayi	hypothetical protein	0.0026	0.0231	0.0398
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0086	0.1779	0.3122
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.003	0.0342	0.0716
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.003	0.0342	0.0716
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0246	0.0242
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.003	0.0342	0.0338
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.003	0.0342	0.0716
Echinococcus granulosus	thioredoxin glutathione reductase	0.0087	0.1792	0.1789
Mycobacterium ulcerans	hypothetical protein	0.0184	0.4268	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.1371	0.2358
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0087	0.1792	0.1789
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0741	0.0738
Mycobacterium tuberculosis	Probable oxidoreductase	0.0218	0.5156	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0741	0.0906
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.003	0.0342	0.0716
Brugia malayi	hypothetical protein	0.0043	0.0689	0.1187
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0409	0.0405
Brugia malayi	MH2 domain containing protein	0.0244	0.5805	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.003	0.0342	0.0195
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0196	0.4596	0.886
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.1452	0.1778
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.003	0.0342	0.0589
Echinococcus multilocularis	Aminotransferase class III	0.0026	0.0246	0.0242
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0026	0.0246	0.0424
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0741	0.0738
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.003	0.0342	0.0716
Schistosoma mansoni	hypothetical protein	0.0041	0.0632	0.0771
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0184	0.4268	0.8191
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.003	0.0342	0.0716
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.003	0.0342	0.0716
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.003	0.0342	0.0716
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.1452	0.1449
Toxoplasma gondii	thioredoxin reductase	0.0086	0.1779	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0218	0.5156	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0409	0.0498
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0184	0.4268	0.8191
Echinococcus granulosus	GPCR family 2	0.0032	0.0409	0.0405
Plasmodium vivax	ornithine aminotransferase, putative	0.0026	0.0246	0.0098
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.2201	0.3792
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0218	0.5156	1
Plasmodium falciparum	thioredoxin reductase	0.0086	0.1779	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0244	0.5805	1
Echinococcus granulosus	ornithine aminotransferase	0.0026	0.0246	0.0242
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.003	0.0342	0.0716
Schistosoma mansoni	hypothetical protein	0.0041	0.0632	0.0771
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.003	0.0342	0.0238
Brugia malayi	glutathione reductase	0.0086	0.1779	0.3064
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0741	0.1277
Echinococcus multilocularis	tumor protein p63	0.0408	1	1
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.1105	0.1352
Echinococcus multilocularis	protein dispatched 1	0.0049	0.0825	0.0822
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.01	0.2123	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1452	0.2999
Loa Loa (eye worm)	thioredoxin reductase	0.0086	0.1779	0.306
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0026	0.0246	0.0298
Echinococcus multilocularis	Niemann Pick C1 protein	0.0142	0.3215	0.3213
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.003	0.0342	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2201	0.3788
Brugia malayi	Thioredoxin reductase	0.0086	0.1779	0.3064
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0741	0.1271
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.0671	0.0668
Plasmodium falciparum	thioredoxin reductase	0.003	0.0342	0.0716
Brugia malayi	MH2 domain containing protein	0.0017	0.0004	0.0006
Schistosoma mansoni	hypothetical protein	0.0032	0.0409	0.0498
Plasmodium falciparum	glutathione reductase	0.003	0.0342	0.0716
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0409	0.0699
Brugia malayi	MH1 domain containing protein	0.0017	0.0004	0.0006
Echinococcus multilocularis	geminin	0.0336	0.8148	0.8148
Loa Loa (eye worm)	hypothetical protein	0.006	0.1105	0.1898
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0689	0.0686
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.0671	0.1151
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0741	0.0738
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0741	0.0738
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.003	0.0342	0.0716
Plasmodium falciparum	glutathione reductase	0.0086	0.1779	1
Echinococcus multilocularis	expressed conserved protein	0.0094	0.1969	0.1966
Loa Loa (eye worm)	transcription factor SMAD2	0.0244	0.5805	1
Schistosoma mansoni	hypothetical protein	0.007	0.1371	0.1679
Echinococcus granulosus	geminin	0.0336	0.8148	0.8148
Schistosoma mansoni	hypothetical protein	0.0336	0.8148	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0231	0.0392
Plasmodium vivax	thioredoxin reductase, putative	0.0086	0.1779	1
Toxoplasma gondii	NADPH-glutathione reductase	0.003	0.0342	0.0716
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0409	0.0405
Onchocerca volvulus		0.006	0.1105	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.003	0.0342	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0689	0.0842
Schistosoma mansoni	hypothetical protein	0.0032	0.0409	0.0498
Mycobacterium tuberculosis	Probable dehydrogenase	0.0196	0.4596	0.886
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.003	0.0342	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0409	0.0405
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0022	0.0139	0.024
Plasmodium vivax	glutathione reductase, putative	0.0086	0.1779	1
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0409	0.0405
Echinococcus granulosus	expressed conserved protein	0.0094	0.1969	0.1966
Echinococcus granulosus	Niemann Pick C1 protein	0.01	0.2123	0.212
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0022	0.0139	0.024
Echinococcus granulosus	Aminotransferase class III	0.0026	0.0246	0.0242
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.0671	0.0668
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.1452	0.1778
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0196	0.4596	0.886
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.2201	0.3788
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0741	0.0906
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0184	0.4268	1
Schistosoma mansoni	hypothetical protein	0.0336	0.8148	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.003	0.0342	0.0716
Brugia malayi	MH2 domain containing protein	0.0017	0.0004	0.0006
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0101	0.2163	0.2651
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.003	0.0342	0.0716

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	1.01 uM	PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.2 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	21.3313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1340866

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1253663