TDR Targets

Basic information

Technical information

TDR Targets ID: 264027
Name: NSC704783
MW: 604.743 | Formula: C28H20N4O4S4
H donors: 4 H acceptors: 4 LogP: 5.1 Rotable bonds: 0
Rule of 5 violations (Lipinski): 2
SMILES: O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2c(SSc3c1cccc3)cccc2
InChi: 1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
InChiKey: ZFFCQXUXSGUXST-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

NCI60_037410
AIDS-107008
AIDS107008
N,N'-Bis(2,2'-dithiosalicyl)hydrazide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Starlite/ChEMBL	References
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 integrase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608

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	hypothetical protein	0.0051	0.0218	0.0266
Echinococcus multilocularis	thymidylate synthase	0.0113	0.0821	0.3425
Mycobacterium ulcerans	thymidylate kinase	0.0146	0.1148	1
Leishmania major	thymidylate kinase-like protein	0.0146	0.1148	0.0894
Treponema pallidum	thymidylate kinase (tmk)	0.0146	0.1148	0.5
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0241	0.2077	1
Schistosoma mansoni	hypothetical protein	0.0146	0.1148	0.5134
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0124	0.0937	0.403
Echinococcus multilocularis	thymidine kinase	0.0241	0.2077	1
Mycobacterium ulcerans	thymidylate synthase	0.0113	0.0821	0.667
Leishmania major	thymidine kinase, putative	0.1049	1	1
Mycobacterium tuberculosis	Hypothetical protein	0.0054	0.0242	0.0765
Giardia lamblia	Thymidine kinase	0.1049	1	1
Brugia malayi	thymidylate synthase	0.0113	0.0821	0.667
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0113	0.0821	0.3425
Trypanosoma cruzi	thymidylate kinase, putative	0.0146	0.1148	0.0928
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.1272	1
Trichomonas vaginalis	thymidine kinase, putative	0.1049	1	1
Schistosoma mansoni	thymidylate kinase	0.0146	0.1148	0.5134
Echinococcus multilocularis	thymidine kinase	0.0241	0.2077	1
Loa Loa (eye worm)	thymidylate synthase	0.0113	0.0821	0.667
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.1272	1
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0113	0.0821	0.667
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0159	0.1272	0.1022
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0159	0.1272	0.1055
Chlamydia trachomatis	thymidylate kinase	0.0146	0.1148	1
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1035	0.4542
Echinococcus multilocularis	transfer RNA-Ile	0.0241	0.2077	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0124	0.0937	0.403
Giardia lamblia	Deoxynucleoside kinase	0.0792	0.7474	0.7147
Wolbachia endosymbiont of Brugia malayi	thymidylate kinase	0.0146	0.1148	0.5
Brugia malayi	thymidylate kinase	0.0146	0.1148	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0159	0.1272	1
Trichomonas vaginalis	thymidine kinase, putative	0.1049	1	1
Trichomonas vaginalis	thymidylate kinase, putative	0.0146	0.1148	0.0928
Schistosoma mansoni	thymidine kinase	0.0241	0.2077	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0159	0.1272	0.1272
Schistosoma mansoni	hypothetical protein	0.0124	0.0937	0.403
Brugia malayi	hypothetical protein	0.0054	0.0242	0.0765
Trypanosoma cruzi	thymidylate kinase, putative	0.0146	0.1148	0.0928
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0057	0.0278	0.0037
Trichomonas vaginalis	thymidine kinase, putative	0.1049	1	1
Mycobacterium tuberculosis	Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK)	0.0146	0.1148	1
Trypanosoma brucei	RNA helicase, putative	0.0225	0.1922	0.1922
Mycobacterium leprae	probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK)	0.0146	0.1148	1
Echinococcus granulosus	thymidylate synthase	0.0113	0.0821	0.3425
Echinococcus granulosus	thymidine kinase	0.0241	0.2077	1
Echinococcus multilocularis	thymidylate kinase	0.0146	0.1148	0.5134
Onchocerca volvulus	Putative thymidylate kinase	0.0146	0.1148	1
Trypanosoma cruzi	thymidine kinase, putative	0.1049	1	1
Schistosoma mansoni	thymidylate kinase	0.0146	0.1148	0.5134
Echinococcus granulosus	thymidylate kinase	0.0146	0.1148	0.5134
Schistosoma mansoni	hypothetical protein	0.0225	0.1922	0.9187
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0134	0.1035	0.4542
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0113	0.0821	0.667
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1035	0.4542
Trypanosoma brucei	thymidylate kinase, putative	0.0146	0.1148	0.1148
Loa Loa (eye worm)	thymidylate kinase	0.0146	0.1148	1
Echinococcus granulosus	thymidine kinase	0.0241	0.2077	1
Trypanosoma brucei	thymidine kinase	0.1049	1	1
Trypanosoma cruzi	thymidine kinase, putative	0.1049	1	1
Trypanosoma brucei	thymidylate kinase, putative	0.0146	0.1148	0.1148
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0057	0.0278	0.0037
Trichomonas vaginalis	thymidylate kinase, putative	0.0146	0.1148	0.0928

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (binding)	= 24.9 uM	Cytotoxic concentration of the compound against viral replication by Reverse transcriptase	ChEMBL.	12477350
CC50 (binding)	= 24.9 uM	Cytotoxic concentration of the compound against viral replication by Reverse transcriptase	ChEMBL.	12477350
EC50 (binding)	= 6 uM	Effective concentration of the compound against viral replication by Reverse transcriptase	ChEMBL.	12477350
EC50 (binding)	= 6 uM	Effective concentration of the compound against viral replication by Reverse transcriptase	ChEMBL.	12477350
GI50 (functional)	-5.47	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.174	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.03	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.889	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.853	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.806	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.763	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.67	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.495	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.301	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (binding)	= 2.4 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble	ChEMBL.	12477350
IC50 (binding)	= 2.4 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble	ChEMBL.	12477350
IC50 (binding)	= 5 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly	ChEMBL.	12477350
IC50 (binding)	= 5 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly	ChEMBL.	12477350
IC50 (binding)	= 5 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly	ChEMBL.	12477350
IC50 (binding)	= 5 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly	ChEMBL.	12477350
IC50 (binding)	= 5 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly	ChEMBL.	12477350
IC50 (binding)	= 5 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly	ChEMBL.	12477350
IC50 (binding)	= 7 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly	ChEMBL.	12477350
IC50 (binding)	= 7 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly	ChEMBL.	12477350
IC50 (binding)	= 7.2 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble	ChEMBL.	12477350
IC50 (binding)	= 7.2 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble	ChEMBL.	12477350
IC50 (binding)	= 11 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble	ChEMBL.	12477350
IC50 (binding)	= 11 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble	ChEMBL.	12477350
IC50 (binding)	= 11 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble	ChEMBL.	12477350
IC50 (binding)	= 11 uM	Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble	ChEMBL.	12477350
IC50 (binding)	> 90 uM	Inhibitory activity of the compound against viral protease	ChEMBL.	12477350
IC50 (binding)	> 90 uM	Inhibitory activity of the compound against viral protease	ChEMBL.	12477350
IC50 (binding)	> 100 uM	Inhibitory activity of the compound against HIV-1 protease (viral attachment)	ChEMBL.	12477350
IC50 (binding)	> 100 uM	Inhibitory activity of the compound against RAdT of HIV-1 Reverse transcriptase	ChEMBL.	12477350
IC50 (binding)	> 100 uM	Inhibitory activity of the compound against rCdG of HIV-1 Reverse transcriptase	ChEMBL.	12477350
IC50 (binding)	> 100 uM	Inhibitory activity of the compound against HIV-1 protease (viral attachment)	ChEMBL.	12477350
IC50 (binding)	> 100 uM	Inhibitory activity of the compound against RAdT of HIV-1 Reverse transcriptase	ChEMBL.	12477350
IC50 (binding)	> 100 uM	Inhibitory activity of the compound against rCdG of HIV-1 Reverse transcriptase	ChEMBL.	12477350
TI (binding)	= 4.1	Therapeutic index of the compound as the ratio of CC50 to that of EC50 value.	ChEMBL.	12477350

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: CHEMBL152850
PubChem: 397255

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 264027