TDR Targets

Basic information

Technical information

TDR Targets ID: 370029
Name: ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2 -methylpropan-2-yl)oxy]-2-(phenylmethoxycarbo nylamino)butanoyl]amino]pentanoyl]amino]-5-[( 3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
MW: 630.772 | Formula: C33H50N4O8
H donors: 4 H acceptors: 5 LogP: 3.48 Rotable bonds: 22
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC(C)C)C[C@@H]1CCNC1=O
InChi: 1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26-,28-/m0/s1
InChiKey: PWBQMVUCCVWDEJ-YVSZZSSPSA-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

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-tert-butoxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
(E,4S)-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-tert-butoxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoic acid ethyl ester
(E,4S)-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-tert-butoxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(3S)-2-ketopyrrolidin-3-yl]pent-2-enoic acid ethyl ester
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-tert-butoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
(E,4S)-4-[[(2S)-2-[[(2S)-3-tert-butoxy-1-oxo-2-[[oxo-(phenylmethoxy)methyl]amino]butyl]amino]-4-methyl-1-oxopentyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]pent-2-enoic acid ethyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
SARS coronavirus	SARS coronavirus 3C-like proteinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127054	All targets in OG5_127054
Trichomonas vaginalis	ganglioside induced differentiation associated protein, putative	Get druggable targets OG5_127054	All targets in OG5_127054
Mycobacterium tuberculosis	Possible lipoprotein LppD	Get druggable targets OG5_127054	All targets in OG5_127054
Plasmodium berghei	Appr-1-p processing domain protein	Get druggable targets OG5_127054	All targets in OG5_127054
Trypanosoma congolense	Macro domain containing protein, putative	Get druggable targets OG5_127054	All targets in OG5_127054
Trichomonas vaginalis	ganglioside induced differentiation associated protein, putative	Get druggable targets OG5_127054	All targets in OG5_127054
Plasmodium vivax	hypothetical protein, conserved	Get druggable targets OG5_127054	All targets in OG5_127054
Echinococcus granulosus	MACRO domain containing protein 2	Get druggable targets OG5_127054	All targets in OG5_127054
Trypanosoma brucei gambiense	hypothetical protein, conserved	Get druggable targets OG5_127054	All targets in OG5_127054
Trichomonas vaginalis	ganglioside induced differentiation associated protein, putative	Get druggable targets OG5_127054	All targets in OG5_127054
Mycobacterium ulcerans	lipoprotein LppD	Get druggable targets OG5_127054	All targets in OG5_127054
Trypanosoma cruzi	Macro domain containing protein, putative	Get druggable targets OG5_127054	All targets in OG5_127054
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_127054	All targets in OG5_127054
Trypanosoma congolense	Macro domain containing protein, putative	Get druggable targets OG5_127054	All targets in OG5_127054
Trypanosoma brucei	Macro domain containing protein, putative	Get druggable targets OG5_127054	All targets in OG5_127054
Candida albicans	potential Appr-1-p processing enzyme family member	Get druggable targets OG5_127054	All targets in OG5_127054
Echinococcus multilocularis	MACRO domain containing protein 2	Get druggable targets OG5_127054	All targets in OG5_127054
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_127054	All targets in OG5_127054
Trypanosoma cruzi	Macro domain containing protein, putative	Get druggable targets OG5_127054	All targets in OG5_127054
Toxoplasma gondii	macro domain-containing protein	Get druggable targets OG5_127054	All targets in OG5_127054
Candida albicans	potential Appr-1-p processing enzyme family member	Get druggable targets OG5_127054	All targets in OG5_127054
Echinococcus granulosus	MACRO domain containing protein 2	Get druggable targets OG5_127054	All targets in OG5_127054
Plasmodium knowlesi	Appr-1-p processing domain protein	Get druggable targets OG5_127054	All targets in OG5_127054
Echinococcus multilocularis	MACRO domain containing protein 2	Get druggable targets OG5_127054	All targets in OG5_127054
Entamoeba histolytica	hypothetical protein, conserved	Get druggable targets OG5_127054	All targets in OG5_127054
Brugia malayi	Appr-1-p processing enzyme family protein	Get druggable targets OG5_127054	All targets in OG5_127054
Entamoeba histolytica	hypothetical protein, conserved	Get druggable targets OG5_127054	All targets in OG5_127054
Plasmodium yoelii	ATPase associated with chromosome architecture/replication	Get druggable targets OG5_127054	All targets in OG5_127054
Plasmodium falciparum	Appr-1-p processing domain protein	Get druggable targets OG5_127054	All targets in OG5_127054
Entamoeba histolytica	hypothetical protein, conserved	Get druggable targets OG5_127054	All targets in OG5_127054
Neospora caninum	hypothetical protein	Get druggable targets OG5_127054	All targets in OG5_127054
Giardia lamblia	Protein LRP16	Get druggable targets OG5_127054	All targets in OG5_127054

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
Loa Loa (eye worm)	hypothetical protein	0.0303	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1223	0.1184
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0962	0.1218
Echinococcus multilocularis	tar DNA binding protein	0.0188	0.5983	0.7882
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0659	0.9915
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0659	0.3407
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0021	0.0101	0.0075
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0021	0.0101	0.0057
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0021	0.0101	0.0133
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0659	0.0869
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.1122	0.148
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0659	0.0869
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0101	0.0133
Toxoplasma gondii	propionate-CoA ligase	0.0021	0.0101	0.0048
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0101	0.0133
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0021	0.0101	0.0024
Loa Loa (eye worm)	TAR-binding protein	0.0188	0.5983	0.5965
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0165	0.5185	0.6824
Brugia malayi	latrophilin 2 splice variant baaae	0.0207	0.6638	0.6623
Brugia malayi	RNA binding protein	0.0188	0.5983	0.5965
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1223	0.1184
Brugia malayi	AMP-binding enzyme family protein	0.007	0.1848	0.1812
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0664	1
Schistosoma mansoni	hypothetical protein	0.0096	0.2737	0.4083
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0962	0.0921
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.1122	0.148
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0659	0.9915
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0659	0.0617
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0101	0.0133
Plasmodium vivax	acyl-CoA synthetase, putative	0.0053	0.1223	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0303	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0659	0.0617
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0659	0.0617
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0659	0.0932
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0021	0.0101	0.0314
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.1122	0.148
Schistosoma mansoni	hypothetical protein	0.0142	0.4376	0.6569
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.0664	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0021	0.0101	0.0048
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0021	0.0101	0.0057
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0234	0.7578	1
Schistosoma mansoni	alpha glucosidase	0.0037	0.0664	0.094
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0664	0.0623
Toxoplasma gondii	ABC1 family protein	0.0037	0.0659	0.9907
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0021	0.0101	0.0048
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0098	0.5
Loa Loa (eye worm)	oxidoreductase	0.0021	0.0101	0.0057
Mycobacterium ulcerans	acyl-CoA synthetase	0.007	0.1848	1
Brugia malayi	Latrophilin receptor protein 2	0.0096	0.2737	0.2704
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0962	0.1391
Onchocerca volvulus		0.0037	0.0659	0.2118
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0021	0.0101	0.0133
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0664	1
Schistosoma mansoni	hypothetical protein	0.0207	0.6638	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0101	0.0314
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.0098	0.0299
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0098	0.0299
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0021	0.0101	0.0133
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0101	0.0314
Leishmania major	4-coumarate:coa ligase-like protein	0.007	0.1848	1
Brugia malayi	RNA recognition motif domain containing protein	0.0188	0.5983	0.5965
Loa Loa (eye worm)	cytochrome P450 family protein	0.0094	0.2684	0.2651
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.0664	0.0623
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0659	0.0869
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0021	0.0101	0.0914
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0962	0.1391
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0659	0.0617
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.007	0.1848	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0659	0.9915
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0659	0.0816
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0165	0.5185	0.5164
Schistosoma mansoni	hypothetical protein	0.0096	0.2737	0.4083
Schistosoma mansoni	alpha-glucosidase	0.0142	0.4376	0.657
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0659	0.0617
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0098	0.087
Echinococcus granulosus	lysosomal alpha glucosidase	0.0165	0.5185	0.6824
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0021	0.0101	0.0914
Schistosoma mansoni	tar DNA-binding protein	0.0188	0.5983	0.9006
Onchocerca volvulus		0.0048	0.1048	0.3595
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0659	0.0869
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.007	0.1848	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0021	0.0101	0.0133
Onchocerca volvulus		0.0037	0.0659	0.2118
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0664	0.1431
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0021	0.0101	0.0314
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0659	0.0617
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0962	0.1218
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0659	0.9915
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0962	0.1391
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0101	0.0133
Brugia malayi	beta-lactamase family protein	0.0037	0.0659	0.0617
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0101	0.0314
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0096	0.2737	0.3574
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1223	0.1184
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0098	1
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0098	0.087
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0021	0.0101	0.0057
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0021	0.0101	0.0314
Plasmodium falciparum	acyl-CoA synthetase	0.0053	0.1223	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0659	0.0869
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0021	0.0101	0.0914
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0044	0.0058
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0101	0.0314
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0664	1
Brugia malayi	AMP-binding enzyme family protein	0.007	0.1848	0.1812
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0096	0.2737	0.3574
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.3609	0.3581
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0962	0.1218
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0664	1
Echinococcus granulosus	tar DNA binding protein	0.0188	0.5983	0.7882
Onchocerca volvulus		0.0096	0.2735	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0659	0.0617
Entamoeba histolytica	hypothetical protein	0.0142	0.4376	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0659	0.0869
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0021	0.0101	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0207	0.6638	0.6623
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0659	0.9915
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.007	0.1848	0.2438
Echinococcus multilocularis	GPCR, family 2	0.0096	0.2737	0.3574
Schistosoma mansoni	ap endonuclease	0.0021	0.0098	0.0082
Mycobacterium ulcerans	acyl-CoA synthetase	0.007	0.1848	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0659	0.3193
Echinococcus granulosus	survival motor neuron protein 1	0.0234	0.7578	1
Leishmania major	4-coumarate:coa ligase-like protein	0.007	0.1848	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0664	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0101	0.0314
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0664	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0101	0.0057
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0021	0.0101	0.0314
Schistosoma mansoni	alpha-glucosidase	0.0142	0.4376	0.657
Trichomonas vaginalis	esterase, putative	0.0037	0.0659	0.9915
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0101	0.0314
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.007	0.1848	1
Brugia malayi	AMP-binding enzyme family protein	0.0021	0.0101	0.0057
Entamoeba histolytica	acyl-CoA synthetase, putative	0.007	0.1848	0.4164
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0659	0.3407
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.1048	0.1008
Schistosoma mansoni	tar DNA-binding protein	0.0188	0.5983	0.9006
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0098	0.0072
Brugia malayi	beta-lactamase	0.0037	0.0659	0.0617
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0659	0.9915
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0096	0.2737	0.2704
Echinococcus granulosus	neutral alpha glucosidase AB	0.0037	0.0664	0.0823
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0021	0.0101	0.0914
Brugia malayi	AMP-binding enzyme family protein	0.0021	0.0101	0.0057
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0021	0.0101	0.0133
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0962	0.0921
Mycobacterium ulcerans	lipase LipD	0.0037	0.0659	0.3407
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.3609	0.3581
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0098	0.0054
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0165	0.5185	0.6824
Entamoeba histolytica	hypothetical protein	0.0142	0.4376	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0664	0.1431
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0053	0.1223	0.5
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0098	0.0054
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0021	0.0101	0.0133
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0659	0.3407
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0101	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0659	0.0617
Schistosoma mansoni	ap endonuclease	0.0021	0.0098	0.0082
Schistosoma mansoni	acetyl-CoA synthetase	0.0021	0.0101	0.0086
Schistosoma mansoni	tar DNA-binding protein	0.0188	0.5983	0.9006
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0659	0.0617
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0098	0.087
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0021	0.0101	0.0314
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0303	1	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0659	0.0869
Trichomonas vaginalis	antibiotic synthetase, putative	0.0021	0.0101	0.0914
Schistosoma mansoni	hypothetical protein	0.0096	0.2737	0.4083
Entamoeba histolytica	hypothetical protein	0.0142	0.4376	1
Brugia malayi	Cytochrome P450 family protein	0.0094	0.2684	0.2651
Onchocerca volvulus		0.0037	0.0659	0.2118
Mycobacterium ulcerans	acyl-CoA synthetase	0.007	0.1848	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0659	0.0617
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0659	0.9915
Trichomonas vaginalis	antibiotic synthetase, putative	0.0021	0.0101	0.0914
Leishmania major	acetyl-CoA synthetase, putative	0.0021	0.0101	0.0314
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0098	0.087
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0021	0.0101	0.0314
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0188	0.5983	0.5965
Echinococcus granulosus	GPCR family 2	0.0096	0.2737	0.3574
Leishmania major	acetyl-CoA synthetase, putative	0.0021	0.0101	0.0314
Leishmania major	alpha glucosidase II subunit, putative	0.0037	0.0664	0.3437
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0664	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0142	0.4376	0.5749
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0053	0.1223	0.1613
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.007	0.1848	1
Brugia malayi	AMP-binding enzyme family protein	0.007	0.1848	0.1812
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0096	0.2737	0.3574
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0021	0.0101	0.0131
Leishmania major	4-coumarate:coa ligase-like protein	0.007	0.1848	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0664	1
Brugia malayi	TAR-binding protein	0.0188	0.5983	0.5965
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0659	0.0869
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0021	0.0101	0.0314
Loa Loa (eye worm)	hypothetical protein	0.007	0.1848	0.1812
Entamoeba histolytica	acyl-coA synthetase, putative	0.007	0.1848	0.4164
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0142	0.4376	0.5749
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0021	0.0101	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1223	0.1184
Loa Loa (eye worm)	hypothetical protein	0.0234	0.7578	0.7567
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0098	0.013
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.007	0.1848	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0962	0.1218
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0098	0.087
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0659	0.4985
Mycobacterium ulcerans	hypothetical protein	0.007	0.1848	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0659	0.9915
Loa Loa (eye worm)	hypothetical protein	0.0096	0.2737	0.2704
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0098	0.0125
Schistosoma mansoni	tar DNA-binding protein	0.0188	0.5983	0.9006
Brugia malayi	hypothetical protein	0.0142	0.4376	0.4351
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0659	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1223	0.1184
Brugia malayi	MH2 domain containing protein	0.0121	0.3609	0.3581
Entamoeba histolytica	hypothetical protein	0.0142	0.4376	1
Leishmania major	hypothetical protein, conserved	0.0037	0.0659	0.3407
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0098	0.0072
Echinococcus multilocularis	survival motor neuron protein 1	0.0234	0.7578	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0659	0.0816
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0021	0.0101	0.0133
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0101	0.0314
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0021	0.0101	0.0057
Brugia malayi	AMP-binding enzyme family protein	0.0021	0.0101	0.0057
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0021	0.0101	0.0314
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0664	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0664	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0096	0.2737	0.2704
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0659	0.3407
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0021	0.0101	0.0914
Loa Loa (eye worm)	RNA binding protein	0.0188	0.5983	0.5965
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0101	0.0057
Trypanosoma brucei	glucosidase, putative	0.0037	0.0664	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0053	0.1223	0.6534
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0165	0.5185	0.5164
Onchocerca volvulus		0.007	0.1848	0.6631
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0037	0.0664	0.0823
Entamoeba histolytica	acyl-CoA synthetase, putative	0.007	0.1848	0.4164
Schistosoma mansoni	survival motor neuron protein	0.0048	0.1048	0.1522
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0044	0.0058
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0021	0.0101	0.0314
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.0664	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.1122	0.148
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.007	0.1848	1
Schistosoma mansoni	hypothetical protein	0.0048	0.1048	0.1522
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0659	0.3193
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0021	0.0101	0.0914
Schistosoma mansoni	hypothetical protein	0.0096	0.2737	0.4083
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0096	0.2737	0.3574
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0098	0.5
Loa Loa (eye worm)	hypothetical protein	0.007	0.1848	0.1812
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0021	0.0101	0.0075
Brugia malayi	hypothetical protein	0.0234	0.7578	0.7567
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0659	0.0869
Loa Loa (eye worm)	hypothetical protein	0.007	0.1848	0.1812
Brugia malayi	AMP-binding enzyme family protein	0.0021	0.0101	0.0057
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.007	0.1848	0.2438
Schistosoma mansoni	transcription factor LCR-F1	0.0142	0.4376	0.6569
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0659	0.0932
Schistosoma mansoni	tar DNA-binding protein	0.0188	0.5983	0.9006

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.88 uM	Cytotoxicity against MRC5 cells infected with human coronavirus 229E	ChEMBL.	16884309
IC50 (functional)	= 0.88 uM	Cytotoxicity against MRC5 cells infected with human coronavirus 229E	ChEMBL.	16884309
Ki (binding)	= 0.058 uM	Inhibition of SARS coronavirus 3CL protease	ChEMBL.	16884309
Ki (binding)	= 0.058 uM	Inhibition of SARS coronavirus 3CL protease	ChEMBL.	16884309

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16884309

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: CHEMBL212080
PubChem: 11786957

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 370029