TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.543 | Formula: C23H27N3O5S
H donors: 2 H acceptors: 4 LogP: 2.79 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: C=CC(=O)NCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)OCc1ccccc1
InChi: 1S/C23H27N3O5S/c1-2-22(27)24-16-18-12-14-26(15-13-18)32(29,30)21-10-8-20(9-11-21)25-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,27)(H,25,28)
InChiKey: BDUFUQGOFCYRGV-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	transglutaminase 2	Starlite/ChEMBL	References

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	guanine nucleotide binding protein G(s) subunit	0.0095	0.26	0.2555
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0287	0.0229
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.0202	0.0143
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0642	0.0585
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0642	0.0862
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0287	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0339	0.028
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	0.0893	0.1228
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0287	0.0783
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0339	0.6737
Echinococcus granulosus	zinc finger protein	0.002	0.0146	0.0087
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0893	0.1228
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0287	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0042	0.087	0.0815
Toxoplasma gondii	ABC1 family protein	0.0035	0.0642	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0062	0.1518	0.1467
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0463	0.0405
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0287	0.0783
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.006	0.006
Onchocerca volvulus		0.0035	0.0642	0.585
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0083	0.0023
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0642	0.0862
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0642	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1895	0.1846
Brugia malayi	PHD-finger family protein	0.0026	0.0329	0.0909
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0182	0.0123
Trichomonas vaginalis	peptide N-glycanase, putative	0.0043	0.0893	1
Entamoeba histolytica	hypothetical protein	0.0024	0.0276	0.8684
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0893	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0642	0.0862
Echinococcus multilocularis	zinc finger protein	0.002	0.0146	0.0087
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0287	0.2527
Schistosoma mansoni	hypothetical protein	0.0043	0.0893	0.0893
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0642	0.6899
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.26	0.2555
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0642	0.6899
Onchocerca volvulus		0.0043	0.0893	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0287	0.2527
Mycobacterium leprae	Conserved hypothetical protein	0.0043	0.0893	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0642	1
Plasmodium vivax	importin-beta 2, putative	0.003	0.0463	0.6797
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.3281	0.3241
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0642	0.0862
Brugia malayi	beta-lactamase family protein	0.0035	0.0642	0.1874
Schistosoma mansoni	ran	0.0022	0.0202	0.0202
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.26	0.26
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0022	0.0202	0.2143
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0022	0.0202	0.3155
Echinococcus granulosus	Transglutaminase	0.0043	0.0893	0.0838
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0642	0.0642
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0642	0.585
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0083	0.0023
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0893	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.1065	0.1012
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0287	0.2527
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0287	0.2527
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0463	0.7209
Schistosoma mansoni	hypothetical protein	0.0021	0.0182	0.0182
Giardia lamblia	Transglutaminase/protease, putative	0.0043	0.0893	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.26	0.2555
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0248	0.0248
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0276	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0642	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0642	0.0585
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0642	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0642	0.0585
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.0202	0.0143
Loa Loa (eye worm)	hypothetical protein	0.004	0.0789	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0287	0.0229
Brugia malayi	beta-lactamase family protein	0.0035	0.0642	0.1874
Mycobacterium tuberculosis	Hypothetical protein	0.0043	0.0893	0.1228
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0705	0.0649
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0287	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0642	1
Schistosoma mansoni	importin beta-1	0.003	0.0463	0.0463
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0287	0.0346
Mycobacterium tuberculosis	Long conserved protein	0.0043	0.0893	0.1228
Onchocerca volvulus		0.0035	0.0642	0.585
Leishmania major	hypothetical protein, conserved	0.0035	0.0642	1
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0022	0.0202	0.3154
Plasmodium falciparum	importin beta, putative	0.003	0.0463	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0935	0.088
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0083	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0642	0.0585
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0563	0.1631
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0642	0.0585
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0339	0.5277
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0642	0.0585
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0276	0.1069
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0287	1
Brugia malayi	RNA, U transporter 1	0.0085	0.228	0.6918
Brugia malayi	hypothetical protein	0.0026	0.0339	0.094
Schistosoma mansoni	hypothetical protein	0.0033	0.0563	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0083	0.0023
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.6919	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0287	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0287	0.0346
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0642	0.0862
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0339	0.6737
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.3281	0.3241
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0642	0.0642
Brugia malayi	Bromodomain containing protein	0.0078	0.2041	0.6181
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.26	0.7903
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0642	0.6899
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	0.0893	0.1228
Trichomonas vaginalis	esterase, putative	0.0035	0.0642	0.636
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.0202	0.3155
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0642	0.0862
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0287	0.2527
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0642	0.636
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0276	0.1069
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0287	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1065	0.1012
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0463	0.5923
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0642	0.0862
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.006	0.006
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0276	0.4305
Brugia malayi	Importin beta-1 subunit	0.003	0.0463	0.1322
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.26	0.2555
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0248	0.0189
Brugia malayi	Thioredoxin family protein	0.0043	0.0893	0.2648
Mycobacterium leprae	Conserved hypothetical protein	0.0043	0.0893	1
Echinococcus multilocularis	Transglutaminase	0.0043	0.0893	0.0838
Brugia malayi	MH2 domain containing protein	0.0116	0.3281	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0642	0.636
Echinococcus granulosus	importin subunit beta 1	0.003	0.0463	0.0405
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0642	0.0862
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.1065	0.3178
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0083	0.0023
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0642	0.585
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0276	0.1069
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0463	0.7209
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0287	0.0783
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0287	0.2527
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.1065	0.3178
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.0202	0.3155
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0563	0.0506
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.006	0.006
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0642	0.1874
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0642	0.636
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0062	0.1518	0.1467
Schistosoma mansoni	ran	0.0022	0.0202	0.0202
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0083	0.0048
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0248	0.0189
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0287	0.4479
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0642	0.0862
Loa Loa (eye worm)	hypothetical protein	0.003	0.0463	0.0405
Onchocerca volvulus		0.0035	0.0642	0.585
Leishmania major	hypothetical protein, conserved	0.0026	0.0339	0.5277
Mycobacterium ulcerans	transglutaminase family protein	0.0043	0.0893	1
Mycobacterium ulcerans	lipase LipD	0.0035	0.0642	0.6899
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0339	0.5277
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0642	0.636
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0642	0.0585
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0705	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0287	0.0229
Leishmania major	GTP-binding protein, putative	0.0022	0.0202	0.3155
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.26	0.26
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0642	1
Schistosoma mansoni	bromodomain containing protein	0.0066	0.164	0.164
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.26	0.26
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0081	0.0021
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0339	0.31
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0083	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.26	0.2555
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0642	0.0585
Brugia malayi	beta-lactamase	0.0035	0.0642	0.1874
Brugia malayi	Bromodomain containing protein	0.004	0.0786	0.2318
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0339	0.5277
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0339	0.4579
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.0202	0.0143
Giardia lamblia	Hypothetical protein	0.0043	0.0893	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0642	0.636
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0287	0.4479
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0642	0.0862
Schistosoma mansoni	zinc finger protein	0.002	0.0146	0.0146
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0642	0.6899
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0043	0.0893	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0202	0.0521
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.006	0.006

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.1 uM	Inhibition of human TGM2	ChEMBL.	24900540
T1/2 (ADMET)	> 6 hr	Half life in mouse plasma at 1 uM	ChEMBL.	24900540
T1/2 (ADMET)	> 6 hr	Half life in human plasma at 1 uM	ChEMBL.	24900540

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: CHEMBL2152091

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 1722234