TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.953 | Formula: C18H20ClN3O3S2
H donors: 0 H acceptors: 2 LogP: 4.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCN(C(=O)c1cccs1)c1nc2c(s1)cc1c(c2)OCCO1)C.Cl
InChi: 1S/C18H19N3O3S2.ClH/c1-20(2)5-6-21(17(22)15-4-3-9-25-15)18-19-12-10-13-14(11-16(12)26-18)24-8-7-23-13;/h3-4,9-11H,5-8H2,1-2H3;1H
InChiKey: XPQPNRWTAZCRPU-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	breast cancer 1, early onset	Starlite/ChEMBL	No references
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0408	0.0978
Echinococcus multilocularis	tar DNA binding protein	0.0211	0.3638	0.4721
Onchocerca volvulus		0.008	0.0854	0.1001
Onchocerca volvulus		0.0269	0.4861	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0231	0.034
Brugia malayi	MH2 domain containing protein	0.0131	0.1942	0.4658
Toxoplasma gondii	ABC1 family protein	0.008	0.0854	1
Echinococcus granulosus	tumor protein p63	0.0403	0.7705	1
Trypanosoma brucei	hypothetical protein, conserved	0.008	0.0854	0.1256
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0182	0.3028	0.7262
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0179	0.2958	0.7094
Brugia malayi	beta-lactamase family protein	0.008	0.0854	0.2048
Brugia malayi	RNA recognition motif domain containing protein	0.0211	0.3638	0.8726
Brugia malayi	hypothetical protein	0.0182	0.3028	0.7262
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.008	0.0854	0.2048
Plasmodium vivax	hypothetical protein, conserved	0.008	0.0854	0.5
Schistosoma mansoni	hypothetical protein	0.0076	0.0772	0.2123
Loa Loa (eye worm)	hypothetical protein	0.008	0.0854	0.2048
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.3638	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.017	0.2773	0.4079
Mycobacterium tuberculosis	Conserved hypothetical protein	0.019	0.3181	0.2545
Echinococcus granulosus	lysosomal alpha glucosidase	0.0179	0.2958	0.3838
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0211	0.3638	0.8726
Loa Loa (eye worm)	hypothetical protein	0.0111	0.152	0.3647
Brugia malayi	TAR-binding protein	0.0211	0.3638	0.8726
Mycobacterium leprae	Probable lipase LipE	0.008	0.0854	0.5
Toxoplasma gondii	hypothetical protein	0.0058	0.0389	0.4555
Schistosoma mansoni	alpha-glucosidase	0.0154	0.2428	0.6675
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0231	0.034
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0111	0.152	0.3647
Brugia malayi	Pre-SET motif family protein	0.0236	0.4169	1
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.3638	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.3638	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.1942	0.4658
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0111	0.152	0.3647
Loa Loa (eye worm)	hypothetical protein	0.008	0.0854	0.2048
Echinococcus multilocularis	tumor protein p63	0.0403	0.7705	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.036	0.6797	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.036	0.6797	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0231	0.034
Loa Loa (eye worm)	hypothetical protein	0.008	0.0854	0.2048
Echinococcus granulosus	beta LACTamase domain containing family member	0.008	0.0854	0.1108
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.017	0.2773	0.4079
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0854	0.1756
Loa Loa (eye worm)	hypothetical protein	0.008	0.0854	0.2048
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0179	0.2958	0.3838
Loa Loa (eye worm)	TAR-binding protein	0.0211	0.3638	0.8726
Onchocerca volvulus		0.0182	0.3028	0.5882
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.0772	0.1853
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.0854	0.1256
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0051	0.0231	0.034
Leishmania major	mitochondrial DNA polymerase beta	0.036	0.6797	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0062	0.0466	0.0685
Loa Loa (eye worm)	hypothetical protein	0.008	0.0854	0.2048
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.1942	0.4658
Mycobacterium leprae	conserved hypothetical protein	0.008	0.0854	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.008	0.0854	0.1108
Onchocerca volvulus		0.0104	0.1355	0.2127
Echinococcus granulosus	tar DNA binding protein	0.0211	0.3638	0.4721
Mycobacterium ulcerans	hypothetical protein	0.019	0.3181	1
Schistosoma mansoni	cellular tumor antigen P53	0.0059	0.0408	0.1121
Onchocerca volvulus		0.008	0.0854	0.1001
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.008	0.0854	0.2048
Loa Loa (eye worm)	hypothetical protein	0.008	0.0854	0.2048
Brugia malayi	beta-lactamase family protein	0.008	0.0854	0.2048
Trichomonas vaginalis	esterase, putative	0.008	0.0854	0.1756
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.017	0.2773	0.4079
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.0854	0.1256
Loa Loa (eye worm)	RNA binding protein	0.0211	0.3638	0.8726
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0179	0.2958	0.7094
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0111	0.152	0.3647
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.3638	1
Leishmania major	hypothetical protein, conserved	0.008	0.0854	0.1256
Brugia malayi	beta-lactamase	0.008	0.0854	0.2048
Loa Loa (eye worm)	beta-lactamase	0.008	0.0854	0.2048
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0236	0.4169	1
Trichomonas vaginalis	set domain proteins, putative	0.0269	0.4861	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.0854	0.1756
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0854	0.1756
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0854	0.1756
Onchocerca volvulus		0.008	0.0854	0.1001
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.3638	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.036	0.6797	1
Brugia malayi	RNA binding protein	0.0211	0.3638	0.8726
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0772	0.1853
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.0854	0.2347
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0179	0.2958	0.3838
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.0854	0.2347
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.0854	0.1756
Schistosoma mansoni	alpha-glucosidase	0.0154	0.2428	0.6675

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	4.4668 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.6535 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	23.0999 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23

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: CHEMBL1406083

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 1302080