TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.893 | Formula: C20H18ClN3O4S
H donors: 3 H acceptors: 4 LogP: -0.27 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(c1ccc2c(c1)ccc(c2)Cl)N)NC1C(=O)N2C1SCC(=C2C(=O)O)C
InChi: 1S/C20H18ClN3O4S/c1-9-8-29-19-15(18(26)24(19)16(9)20(27)28)23-17(25)14(22)12-3-2-11-7-13(21)5-4-10(11)6-12/h2-7,14-15,19H,8,22H2,1H3,(H,23,25)(H,27,28)
InChiKey: HLNLVZGXLFKQFQ-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

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
Schistosoma mansoni	furin-1 (S08 family)	0.02	0.2503	0.2495
Loa Loa (eye worm)	sugar transporter	0.0204	0.2563	0.2485
Brugia malayi	CHE-14 protein	0.0041	0.0104	0.0093
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0109	0.112	0.2821
Schistosoma mansoni	hypothetical protein	0.0339	0.4607	0.4601
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0204	0.2563	0.2555
Echinococcus multilocularis	high affinity choline transporter 1	0.0696	1	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0204	0.2563	0.2555
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0077	0.0637	0.0627
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Loa Loa (eye worm)	hypothetical protein	0.046	0.6435	0.6397
Trichomonas vaginalis	sugar transporter, putative	0.0063	0.0434	0.0916
Brugia malayi	Sodium:solute symporter family protein	0.0077	0.0637	0.0627
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0077	0.0637	0.0627
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0217	0.0114
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0109	0.112	0.2821
Trypanosoma brucei	RNA helicase, putative	0.0244	0.3165	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0217	0.0114
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Leishmania major	glucose transporter, lmgt3	0.0063	0.0434	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0204	0.2563	0.2555
Echinococcus multilocularis		0.0371	0.5089	0.5083
Schistosoma mansoni	hypothetical protein	0.004	0.0081	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0148	0.172	0.1633
Schistosoma mansoni	glucose transport protein	0.0204	0.2563	0.2555
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0109	0.112	0.2821
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0109	0.112	0.2821
Echinococcus multilocularis	solute carrier family 5	0.0077	0.0637	0.0627
Trichomonas vaginalis	glucose transporter, putative	0.0063	0.0434	0.0916
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.046	0.6435	0.6431
Schistosoma mansoni	hypothetical protein	0.0089	0.0823	0.0813
Plasmodium vivax	hexose transporter	0.0204	0.2563	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Echinococcus granulosus	geminin	0.0339	0.4607	0.4601
Trichomonas vaginalis	sugar transporter, putative	0.0063	0.0434	0.0916
Echinococcus granulosus	General substrate transporter	0.0175	0.2129	0.2121
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.0938	0.0928
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Echinococcus granulosus	expressed conserved protein	0.0091	0.085	0.084
Schistosoma mansoni	hypothetical protein	0.0204	0.2563	0.2555
Giardia lamblia	High cysteine membrane protein Group 2	0.0171	0.2062	1
Schistosoma mansoni	hypothetical protein	0.0339	0.4607	0.4601
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0217	0.0206
Loa Loa (eye worm)	hypothetical protein	0.018	0.2206	0.2124
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0089	0.0823	0.1995
Echinococcus granulosus	high affinity choline transporter 1	0.0696	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0287	0.382	0.3813
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0193	0.0182
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.0938	0.0928
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0204	0.2563	0.2555
Echinococcus granulosus	solute carrier family 5	0.0077	0.0637	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0938	0.0843
Trichomonas vaginalis	sugar transporter, putative	0.0063	0.0434	0.0916
Trypanosoma cruzi	hexose transporter, putative	0.0063	0.0434	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0156	0.0145
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0077	0.0637	0.0627
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0156	0.0052
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0434	0.0916
Echinococcus granulosus	sodium:glucose cotransporter	0.0077	0.0637	0.0627
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0109	0.112	0.2821
Onchocerca volvulus		0.0148	0.172	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.1566	0.1556
Trichomonas vaginalis	glucose transporter, putative	0.0063	0.0434	0.0916
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0063	0.0434	0.5
Brugia malayi	neuroendocrine convertase 1 precursor	0.0289	0.3849	0.3842
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0077	0.0637	0.0627
Schistosoma mansoni	glucose transport protein	0.0204	0.2563	0.2555
Echinococcus multilocularis	geminin	0.0339	0.4607	0.4601
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0104	0.0093
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.0938	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0204	0.2563	0.2555
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.0961	0.0951
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0279	0.3705	0.3699
Echinococcus multilocularis	protein patched	0.0041	0.0104	0.0093
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0279	0.3705	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.0938	0.0928
Loa Loa (eye worm)	proprotein convertase 2	0.0109	0.112	0.1027
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0077	0.0637	0.0627
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0109	0.112	0.111
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0287	0.382	0.3755
Schistosoma mansoni	patched 1	0.0041	0.0104	0.0093
Trichomonas vaginalis	hypothetical protein	0.0089	0.0823	0.1995
Trypanosoma cruzi	hexose transporter	0.0063	0.0434	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0293	0.3904	0.3898
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0245	0.0143
Echinococcus granulosus	Furin 1	0.0109	0.112	0.111
Brugia malayi	Sugar transporter family protein	0.0204	0.2563	0.2555
Schistosoma mansoni	hypothetical protein	0.004	0.0081	0.0071
Trypanosoma cruzi	hexose transporter, putative	0.0063	0.0434	1
Brugia malayi	proprotein convertase 2	0.0289	0.3849	0.3842
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0204	0.2563	0.2555
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0156	0.0145
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2563	0.6828
Schistosoma mansoni	inositol transporter	0.0077	0.0637	0.0627
Schistosoma mansoni	hypothetical protein	0.0244	0.3165	0.3157
Schistosoma mansoni	hypothetical protein	0.004	0.0081	0.0071
Schistosoma mansoni	sodium/solute symporter	0.0077	0.0637	0.0627
Echinococcus multilocularis	General substrate transporter	0.0175	0.2129	0.2121
Echinococcus multilocularis	neuroendocrine convertase 2	0.0289	0.3849	0.3842
Brugia malayi	endoprotease bli-4 precursor	0.046	0.6435	0.6431
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.0823	0.1995
Brugia malayi	hypothetical protein	0.0148	0.172	0.1711
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0089	0.0823	0.1995
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0204	0.2563	0.2555
Leishmania major	glucose transporter, lmgt1	0.0063	0.0434	0.5
Schistosoma mansoni	inositol transporter	0.0077	0.0637	0.0627
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0156	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0286	0.3809	0.3744
Schistosoma mansoni	hypothetical protein	0.004	0.0081	0.0071
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.1566	0.1556
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0104	0.0093
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.0434	0.0916
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0204	0.2563	0.2555
Schistosoma mansoni	high-affinity choline transporter	0.0696	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0156	0.0145
Echinococcus multilocularis	expressed conserved protein	0.0091	0.085	0.084
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0217	0.0206
Brugia malayi	celfurPC protein	0.0371	0.5089	0.5083
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0156	0.0145
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0156	0.0145
Schistosoma mansoni	glucose transport protein	0.0204	0.2563	0.2555
Loa Loa (eye worm)	endoprotease bli-4	0.046	0.6435	0.6397
Loa Loa (eye worm)	hypothetical protein	0.0696	1	1
Echinococcus granulosus	furin	0.046	0.6435	0.6431
Toxoplasma gondii	facilitative glucose transporter GT1	0.0204	0.2563	1
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0089	0.0823	0.1995
Plasmodium falciparum	hexose transporter	0.0204	0.2563	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0279	0.3705	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0156	0.0145
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0109	0.112	0.2821
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0156	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0637	0.0539
Echinococcus granulosus	neuroendocrine convertase 2	0.0289	0.3849	0.3842
Echinococcus multilocularis	Furin 1	0.0109	0.112	0.111
Brugia malayi	Nuclear hormone receptor-like 1	0.0287	0.382	0.3813
Leishmania major	glucose transporter, lmgt2	0.0063	0.0434	0.5
Trypanosoma cruzi	hexose transporter, putative	0.0063	0.0434	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0104	0.0093
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0279	0.3705	0.3699
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0077	0.0637	0.0627

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.06 ug ml-1	Antibacterial activity against Streptococcus pyogenes C203.	ChEMBL.	2933519
MIC (functional)	= 0.25 ug ml-1	Antibacterial activity against penicillin G sensitive Staphylococcus aureus X1.1.	ChEMBL.	2933519
MIC (functional)	= 0.25 ug ml-1	Antibacterial activity against Streptococcus pneumoniae Park.	ChEMBL.	2933519
MIC (functional)	= 2 ug ml-1	Antibacterial activity against resistant Haemophilus influenzae 76.	ChEMBL.	2933519
MIC (functional)	= 4 ug ml-1	Antibacterial activity against Staph. epidermis EP11	ChEMBL.	2933519
MIC (functional)	= 8 ug ml-1	Antibacterial activity against penicillin G sensitive Staphylococcus aureus V41	ChEMBL.	2933519
MIC (functional)	= 8 ug ml-1	Antibacterial activity against methicillin resistant Staphylococcus aureus S13E.	ChEMBL.	2933519
MIC (functional)	= 32 ug ml-1	Antibacterial activity against sensitive Haemophilus influenzae C.L.	ChEMBL.	2933519
MIC (functional)	= 64 ug ml-1	Antibacterial activity against methicillin resistant Staphylococcus aureus X400	ChEMBL.	2933519
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Streptococcus group D X66.	ChEMBL.	2933519

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: 186894

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 84036