TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.415 | Formula: C21H15NOS
H donors: 1 H acceptors: 2 LogP: 5.16 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)c1cc(nc(c1)c1cccs1)c1ccccc1
InChi: 1S/C21H15NOS/c23-18-9-4-8-16(12-18)17-13-19(15-6-2-1-3-7-15)22-20(14-17)21-10-5-11-24-21/h1-14,23H
InChiKey: VNKCREXUIZRWPF-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
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0485	0.0533
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0032	0.0032
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.012	0.012
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.0413	0.0382
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0225	0.6972	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0485	0.011
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.012	0.012
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0874	0.0874
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0485	0.011
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.1322	1
Plasmodium falciparum	importin beta, putative	0.003	0.0668	0.2803
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Brugia malayi	Cytochrome P450 family protein	0.0013	0.012	0.0237
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0413	0.1026
Onchocerca volvulus		0.0036	0.0874	1
Toxoplasma gondii	LsmAD domain-containing protein	0.005	0.1322	1
Giardia lamblia	Rrm3p helicase	0.0225	0.6972	1
Onchocerca volvulus		0.0036	0.0874	1
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0874	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0874	0.0703
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.3746	0.3746
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0874	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0874	0.0874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0032	0.0032
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1455	0.1428
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0874	0.2267
Entamoeba histolytica	hypothetical protein	0.0024	0.0485	0.011
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0485	0.011
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.1455	0.1455
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0022	0.0429	0.0398
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0032	0.0032
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0668	0.08
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0225	0.6972	1
Schistosoma mansoni	ran	0.0022	0.0413	0.0382
Loa Loa (eye worm)	hypothetical protein	0.003	0.0668	0.0668
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.1322	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Entamoeba histolytica	hypothetical protein, conserved	0.0225	0.6972	1
Onchocerca volvulus		0.0036	0.0874	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.1455	0.1428
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0874	0.0874
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0874	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0874	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0874	0.0874
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0032	0.0032
Echinococcus granulosus	importin subunit beta 1	0.003	0.0668	0.0638
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1455	0.1428
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0874	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0032	0.0032
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0874	0.1101
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.1322	0.1754
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0874	0.1101
Brugia malayi	hypothetical protein	0.005	0.1322	0.3472
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0032	0.0032
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.3746	0.3746
Schistosoma mansoni	ran	0.0022	0.0413	0.0382
Trichomonas vaginalis	conserved hypothetical protein	0.0225	0.6972	1
Brugia malayi	Importin beta-1 subunit	0.003	0.0668	0.1712
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0874	0.0845
Mycobacterium ulcerans	lipase LipD	0.0036	0.0874	1
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0225	0.6972	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0225	0.6972	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.1455	0.3831
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.0413	0.0428
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0032	0.0032
Brugia malayi	hypothetical protein	0.0032	0.0748	0.1928
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0225	0.6972	1
Brugia malayi	Cytochrome P450 family protein	0.0013	0.012	0.0237
Trichomonas vaginalis	esterase, putative	0.0036	0.0874	0.0703
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0874	1
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.0413	0.0413
Brugia malayi	MH2 domain containing protein	0.0125	0.3746	1
Schistosoma mansoni	hypothetical protein	0.0225	0.6972	0.6963
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.1455	0.1428
Leishmania major	GTP-binding protein, putative	0.0022	0.0413	0.0428
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0874	0.0845
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0225	0.6972	1
Leishmania major	hypothetical protein, conserved	0.005	0.1322	0.1754
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0874	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0874	0.0874
Plasmodium vivax	importin-beta 2, putative	0.003	0.0668	0.2803
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0874	0.0703
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Brugia malayi	beta-lactamase family protein	0.0036	0.0874	0.2267
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0874	0.5074
Echinococcus multilocularis	snurportin 1	0.0319	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0032	0.0032
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1455	0.1428
Schistosoma mansoni	importin beta-1	0.003	0.0668	0.0638
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0874	0.0703
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.1455	0.1428
Leishmania major	hypothetical protein, conserved	0.0036	0.0874	0.1101
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.0413	0.0382
Schistosoma mansoni	hypothetical protein	0.0022	0.0429	0.0398
Toxoplasma gondii	ABC1 family protein	0.0036	0.0874	0.5074
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0874	0.0703
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.1322	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0874	0.1101
Brugia malayi	beta-lactamase family protein	0.0036	0.0874	0.2267
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0319	1	1
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0485	0.0533
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0668	0.08
Schistosoma mansoni	hypothetical protein	0.0319	1	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0022	0.0429	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0874	0.0874
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0225	0.6972	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.7184	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0874	0.0845
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0022	0.0413	0.0428
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0668	0.0638
Brugia malayi	beta-lactamase	0.0036	0.0874	0.2267
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0225	0.6972	0.6963
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Loa Loa (eye worm)	CYP4Cod1	0.0013	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.005	0.1322	0.1322
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.1322	0.1754
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0874	0.0703
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.0413	0.0428
Brugia malayi	RNA, U transporter 1	0.0085	0.2446	0.65
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0874	0.0845
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.1455	0.1428
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0874	0.0874
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0225	0.6972	1
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0668	0.2803
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0225	0.6972	0.6963
Trypanosoma brucei	PAB1-binding protein , putative	0.005	0.1322	0.1754

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 14.12 uM	Cytotoxicity against human HCT15 cells after 2 days by automatic ELISA reader system	ChEMBL.	20392646
IC50 (functional)	= 15.32 uM	Cytotoxicity against human HeLa cells after 2 days by automatic ELISA reader system	ChEMBL.	20392646
IC50 (functional)	= 17.73 uM	Cytotoxicity against human MDA-MB-231 cells after 2 days by automatic ELISA reader system	ChEMBL.	20392646
IC50 (functional)	= 18.92 uM	Cytotoxicity against human HL60 cells after 2 days by automatic ELISA reader system	ChEMBL.	20392646
IC50 (functional)	= 19.68 uM	Cytotoxicity against human DU145 cells after 2 days by automatic ELISA reader system	ChEMBL.	20392646
Inhibition (binding)	= 2 %	Inhibition of human recombinant TOP1-mediated relaxation of supercoiled Escherichia coli pBR322 DNA at 20 uM after 30 mins by transillumination	ChEMBL.	20392646
Inhibition (binding)	= 9.1 %	Inhibition of human recombinant TOP1-mediated relaxation of supercoiled Escherichia coli pBR322 DNA at 100 uM after 30 mins by transillumination	ChEMBL.	20392646
Inhibition (binding)	= 34.7 %	Inhibition of human recombinant TOP2A-mediated relaxation of supercoiled Escherichia coli pBR322 DNA at 20 uM after 30 mins by transillumination	ChEMBL.	20392646
Inhibition (binding)	= 57.5 %	Inhibition of human recombinant TOP2A-mediated relaxation of supercoiled Escherichia coli pBR322 DNA at 100 uM after 30 mins by transillumination	ChEMBL.	20392646

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20392646

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: CHEMBL1096659

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 1132449