TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.987 | Formula: C20H29ClN4O4S
H donors: 3 H acceptors: 4 LogP: -0.84 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)Cc1n(C)cc[n+]1C)O.[Cl-]
InChi: 1S/C20H28N4O4S.ClH/c1-10-16-15(11(2)25)19(26)24(16)17(20(27)28)18(10)29-13-7-12(21-9-13)8-14-22(3)5-6-23(14)4;/h5-6,10-13,15-16,21,25H,7-9H2,1-4H3;1H/t10-,11-,12+,13+,15-,16-;/m1./s1
InChiKey: OJVINAWMBUDUCB-LKTPUILESA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0803	0.0803
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.1175	0.1175
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.1175	0.1175
Schistosoma mansoni	hypothetical protein	0.0016	0.0176	0.0176
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1175	0.1175
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0803	0.0943
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0057	0.1437	0.1437
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0057	0.1437	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1437	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1437	0.1437
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0057	0.1437	0.1437
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0057	0.1437	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Brugia malayi	MH2 domain containing protein	0.012	0.339	0.339
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0803	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0176	0.0176
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0057	0.1437	0.1437
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0803	0.0803
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0803	1
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0803	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0057	0.1437	0.1437
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0057	0.1437	0.1437
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1233	0.1233
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0057	0.1437	0.1437
Toxoplasma gondii	hypothetical protein	0.0057	0.1437	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0803	0.5
Echinococcus granulosus	serotonin transporter	0.0333	1	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0057	0.1437	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0333	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0057	0.1437	0.1437
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0177	0.0177
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0803	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0176	0.0176
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0177	0.0177
Echinococcus granulosus	GPCR family 2	0.0016	0.0176	0.0176
Plasmodium falciparum	transporter, putative	0.0057	0.1437	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0057	0.1437	0.1437
Brugia malayi	beta-lactamase family protein	0.0036	0.0803	0.0803
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0803	0.0943
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0744	0.0744
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0176	0.0176
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0057	0.1437	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1437	0.1437
Schistosoma mansoni	hypothetical protein	0.0016	0.0176	0.0176
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0057	0.1437	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0803	0.0803
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0803	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0057	0.1437	0.1437
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0803	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1233	0.1233
Loa Loa (eye worm)	norepinephrine transporter	0.0333	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.339	0.339
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0803	0.0803
Plasmodium vivax	hypothetical protein, conserved	0.0057	0.1437	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0803	0.5
Plasmodium falciparum	amino acid transporter, putative	0.0057	0.1437	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0057	0.1437	0.1437
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.1175	0.1175
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.6822	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.0057	0.1437	0.1437
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0803	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0803	0.0803
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0803	0.0803
Onchocerca volvulus		0.0036	0.0803	0.0803
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0057	0.1437	0.1437
Trichomonas vaginalis	esterase, putative	0.0036	0.0803	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0803	0.0803
Toxoplasma gondii	ABC1 family protein	0.0036	0.0803	0.4972
Brugia malayi	hypothetical protein	0.0057	0.1437	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0744	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1437	0.1437
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0803	0.0803
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0057	0.1437	0.1437
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0057	0.1437	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1437	0.1437
Onchocerca volvulus		0.0057	0.1437	0.1437
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0803	0.0943
Treponema pallidum	sodium- and chloride- dependent transporter	0.0333	1	0.5
Onchocerca volvulus		0.0036	0.0803	0.0803
Leishmania major	hypothetical protein, conserved	0.0036	0.0803	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0803	0.5
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0057	0.1437	0.1437
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0057	0.1437	0.1437
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0803	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0057	0.1437	0.1437
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0803	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1437	0.1437
Onchocerca volvulus		0.0333	1	1
Onchocerca volvulus		0.0057	0.1437	0.1437
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0177	0.0177
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0176	0.0176
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1233	0.1233
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0803	0.0943
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0803	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.1175	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0057	0.1437	0.1437
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0057	0.1437	0.1437
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0803	0.5
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0803	0.0803
Onchocerca volvulus		0.0036	0.0803	0.0803
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.339	0.339
Schistosoma mansoni	sodium/chloride dependent transporter	0.0057	0.1437	0.1437
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0176	0.0176
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0177	0.0177
Brugia malayi	beta-lactamase family protein	0.0036	0.0803	0.0803
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0177	0.0177
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0333	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1175	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0803	0.0803
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0176	0.0176
Plasmodium vivax	amine transporter, putative	0.0057	0.1437	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0803	0.0943
Schistosoma mansoni	sodium/chloride dependent transporter	0.0057	0.1437	0.1437
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0057	0.1437	0.1437
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.1175	0.1175
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1175	0.1175
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0176	0.0176
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0177	0.0177
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1233	0.1233
Toxoplasma gondii	hypothetical protein	0.0057	0.1437	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0176	0.0176
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0803	0.0943
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0803	0.4972
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.0034	0.0744	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0803	0.0803
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0803	0.0943
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0057	0.1437	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0177	0.0177
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0803	0.0803
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0803	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0057	0.1437	0.1437
Onchocerca volvulus		0.0057	0.1437	0.1437
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0803	0.0943
Loa Loa (eye worm)	serotonin transporter b	0.0333	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0803	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0333	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.1175	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0176	0.0176
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0057	0.1437	0.1437
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0803	0.0943
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0177	0.0177
Echinococcus granulosus	sodium and chloride dependent glycine	0.0057	0.1437	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1437	0.1437
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0803	0.0803
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0176	0.0176
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0057	0.1437	0.1437
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0176	0.0176
Brugia malayi	beta-lactamase	0.0036	0.0803	0.0803
Echinococcus multilocularis	serotonin transporter	0.0333	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
DHP-I stability (functional)	= 0.3	In vitro rate of hydrolysis by human dehydropeptidase-1 compared to meropenem.	ChEMBL.	No reference
DHP-I stability (functional)	= 0.3	In vitro rate of hydrolysis by human dehydropeptidase-1 compared to meropenem.	ChEMBL.	No reference
MIC (functional)	= 0.1 ug ml-1	In vitro antibacterial activity of compound was measured on Staphylococcus aureus 209P JC-1	ChEMBL.	No reference
MIC (functional)	= 0.1 ug ml-1	In vitro antibacterial activity of compound was measured on Escherichia coli NIHJ JC-2	ChEMBL.	No reference
MIC (functional)	= 0.1 ug ml-1	In vitro antibacterial activity of compound was measured on Escherichia coli NIHJ JC-2	ChEMBL.	No reference
MIC (functional)	= 0.39 ug ml-1	In vitro antibacterial activity of compound was measured on Pseudomonas aeruginosa 26	ChEMBL.	No reference
MIC (functional)	= 0.78 ug ml-1	In vitro antibacterial activity of compound was measured on Proteus vulgaris IAM 1025	ChEMBL.	No reference
MIC (functional)	= 6.25 ug ml-1	In vitro antibacterial activity of compound was measured on Staphylococcus aureus 3004(MRSA)	ChEMBL.	No reference
MIC (functional)	= 12.5 ug ml-1	In vitro antibacterial activity of compound was measured on Pseudomonas aeruginosa IAM 1095	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: CHEMBL281517

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 41946