TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 448.943 | Formula: C20H17ClN2O4S2
H donors: 1 H acceptors: 3 LogP: 5.46 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1c(N2c2ccc(cc2)C)ccc(c1)Cl
InChi: 1S/C20H17ClN2O4S2/c1-3-27-20(24)17-16(22)18-19(28-17)23(13-7-4-11(2)5-8-13)14-9-6-12(21)10-15(14)29(18,25)26/h4-10H,3,22H2,1-2H3
InChiKey: BKFRGUNEKSZTMB-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
Toxoplasma gondii	hypothetical protein	0.0043	0.0205	0.2005
Entamoeba histolytica	kinesin, putative	0.011	0.102	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0045	0.0229	0.078
Echinococcus granulosus	inositol monophosphatase 1	0.0033	0.0078	0.0078
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0045	0.0229	0.078
Echinococcus granulosus	sterol regulatory element binding protein	0.0037	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0237	0.0533
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0045	0.0229	0.078
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0037	0.0137	0.0468
Echinococcus granulosus	expressed conserved protein	0.0082	0.0676	0.0676
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0029	0.0036	0.0259
Brugia malayi	hypothetical protein	0.0209	0.2227	0.5003
Echinococcus multilocularis	sterol regulatory element binding protein	0.0037	0.0135	0.0135
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0126	0.122	0.4158
Loa Loa (eye worm)	hypothetical protein	0.0209	0.2227	0.5003
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.004	0.0173	0.0173
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.004	0.0173	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0391	0.4452	1
Schistosoma mansoni	lozenge	0.0049	0.0278	0.0322
Toxoplasma gondii	kinesin motor domain-containing protein	0.011	0.102	1
Schistosoma mansoni	hypothetical protein	0.0044	0.0222	0.0256
Schistosoma mansoni	patched 1	0.0037	0.0135	0.0156
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0045	0.0229	0.078
Echinococcus multilocularis	Protein lozenge	0.0049	0.0278	0.0278
Brugia malayi	Niemann-Pick C1 protein precursor	0.0087	0.0741	0.1663
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0045	0.0229	0.0229
Loa Loa (eye worm)	kinesin-like protein KLP2	0.011	0.102	0.2292
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0044	0.0222	0.0498
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0173	0.0199
Echinococcus multilocularis	protein dispatched 1	0.0043	0.0199	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0135	0.0303
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0266	0.2934	1
Schistosoma mansoni	inositol monophosphatase	0.0033	0.0078	0.009
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0037	0.0137	0.0468
Schistosoma mansoni	hypothetical protein	0.0036	0.0119	0.0137
Loa Loa (eye worm)	inositol-1	0.0033	0.0078	0.0175
Giardia lamblia	Kinesin-5	0.011	0.102	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0037	0.0137	0.0468
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0044	0.0222	0.0498
Loa Loa (eye worm)	runx1	0.0049	0.0278	0.0625
Mycobacterium ulcerans	hypothetical protein	0.014	0.1394	1
Echinococcus granulosus	GPCR family 2	0.0044	0.0222	0.0222
Brugia malayi	CHE-14 protein	0.0037	0.0135	0.0303
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0044	0.0222	0.0222
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0266	0.2934	1
Schistosoma mansoni	inositol monophosphatase	0.0033	0.0078	0.009
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0851	0.1911
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0043	0.0199	0.0448
Echinococcus granulosus	Niemann Pick C1 protein	0.0124	0.1196	0.1196
Echinococcus granulosus	Protein patched homolog 1	0.0037	0.0135	0.0135
Echinococcus granulosus	survival motor neuron protein 1	0.0209	0.2227	0.2227
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.004	0.0173	0.0173
Loa Loa (eye worm)	hypothetical protein	0.014	0.1393	0.3129
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.004	0.0173	0.0388
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0033	0.0078	0.0265
Brugia malayi	Latrophilin receptor protein 2	0.0044	0.0222	0.0498
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0044	0.0222	0.0222
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0266	0.2934	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0199	0.023
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0045	0.0229	0.078
Echinococcus multilocularis	protein patched	0.0037	0.0135	0.0135
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0229	0.0264
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.0237	0.0809
Echinococcus multilocularis	Niemann Pick C1 protein	0.0087	0.0741	0.0741
Schistosoma mansoni	microtubule-associated protein tau	0.0609	0.7115	0.8216
Schistosoma mansoni	kinesin eg-5	0.011	0.102	0.1178
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0044	0.0222	0.0222
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0173	0.0199
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0045	0.0229	0.078
Trypanosoma brucei	protein kinase, putative	0.0045	0.0229	0.078
Echinococcus multilocularis	Niemann Pick C1 protein	0.0124	0.1196	0.1196
Schistosoma mansoni	hypothetical protein	0.0044	0.0222	0.0256
Echinococcus multilocularis	microtubule associated protein 2	0.0609	0.7115	0.7115
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0222	0.0498
Plasmodium falciparum	kinesin-5	0.011	0.102	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.014	0.1394	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0088	0.0757	0.0874
Onchocerca volvulus		0.0391	0.4452	1
Schistosoma mansoni	hypothetical protein	0.0735	0.8659	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0045	0.0229	0.0229
Echinococcus granulosus	microtubule associated protein 2	0.0609	0.7115	0.7115
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0037	0.0137	0.0468
Echinococcus multilocularis	inositol monophosphatase 1	0.0033	0.0078	0.0078
Schistosoma mansoni	hypothetical protein	0.0036	0.0119	0.0137
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0173	0.0199
Brugia malayi	hypothetical protein	0.0391	0.4452	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0209	0.2227	0.2227
Echinococcus multilocularis	expressed conserved protein	0.0082	0.0676	0.0676
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.014	0.1393	0.3129
Schistosoma mansoni	survival motor neuron protein	0.0043	0.0199	0.023
Schistosoma mansoni	hypothetical protein	0.0036	0.0119	0.0137
Brugia malayi	Inositol-1	0.0033	0.0078	0.0175
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0044	0.0222	0.0222
Schistosoma mansoni	hypothetical protein	0.0149	0.1505	0.1739
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0741	0.1663
Schistosoma mansoni	hypothetical protein	0.0044	0.0222	0.0256
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0033	0.0078	0.0265
Leishmania major	mitochondrial DNA polymerase beta	0.0266	0.2934	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0126	0.122	0.4158
Schistosoma mansoni	hypothetical protein	0.0149	0.1505	0.1739
Trichomonas vaginalis	CMGC family protein kinase	0.0045	0.0229	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.014	0.1393	0.3129
Echinococcus granulosus	Niemann Pick C1 protein	0.0087	0.0741	0.0741
Trichomonas vaginalis	CMGC family protein kinase	0.0045	0.0229	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0087	0.0741	0.703
Echinococcus granulosus	geminin	0.0149	0.1505	0.1505
Echinococcus granulosus	mitogen activated protein kinase	0.0045	0.0229	0.0229
Echinococcus multilocularis	kinesin family 1	0.0845	1	1
Brugia malayi	Kinesin motor domain containing protein	0.011	0.102	0.2292
Trichomonas vaginalis	CMGC family protein kinase	0.0045	0.0229	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.014	0.1393	0.3129
Schistosoma mansoni	hypothetical protein	0.0096	0.0851	0.0983
Echinococcus multilocularis	geminin	0.0149	0.1505	0.1505
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0029	0.0036	0.5
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0033	0.0078	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0391	0.4452	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0033	0.0078	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0045	0.0229	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0045	0.0229	0.0514
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0045	0.0229	0.2242
Brugia malayi	MAP kinase sur-1	0.0045	0.0229	0.0514
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0045	0.0229	0.078
Schistosoma mansoni	hypothetical protein	0.0044	0.0222	0.0256
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0033	0.0078	0.0265
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0033	0.0078	0.0265
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.004	0.0173	0.0388
Schistosoma mansoni	hypothetical protein	0.0036	0.0119	0.0137
Plasmodium vivax	kinesin-5	0.011	0.102	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0037	0.0135	0.0303
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0126	0.122	0.4158
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0135	0.3791
Echinococcus multilocularis	GPCR, family 2	0.0044	0.0222	0.0222
Brugia malayi	latrophilin 2 splice variant baaae	0.0096	0.0851	0.1911
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.004	0.0173	0.0173
Echinococcus multilocularis	mitogen activated protein kinase	0.0045	0.0229	0.0229

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	Antiparasitic activity against Plasmodium berghei ANKA infected BALB/c mice (Mus musculus) after 18 hrs as reduced hemoglobin proteolysis	ChEMBL.	18314337
Inhibition (functional)	< 5 %	Inhibition of beta-hematin formation using synthetic hemin chloride	ChEMBL.	18314337

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: CHEMBL494364

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 995039