TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.416 | Formula: C17H20N2O6S
H donors: 3 H acceptors: 5 LogP: 1.63 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cc(cc(c1O)O)S(=O)(=O)N1CCCCC1)NCc1ccco1
InChi: 1S/C17H20N2O6S/c20-15-10-13(26(23,24)19-6-2-1-3-7-19)9-14(16(15)21)17(22)18-11-12-5-4-8-25-12/h4-5,8-10,20-21H,1-3,6-7,11H2,(H,18,22)
InChiKey: YEZXHUHEKFJYFT-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
Human immunodeficiency virus 1	Integrase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	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
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

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
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0107	0.2554	0.6325
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0107	0.2554	0.6325
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7447	0.7318
Entamoeba histolytica	glycogen phosphorylase, putative	0.0156	0.3996	0.3951
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0482	0.153
Echinococcus multilocularis	dna polymerase kappa	0.0036	0.0482	0.0482
Echinococcus granulosus	dna polymerase eta	0.006	0.1182	0.1182
Mycobacterium tuberculosis	Probable dehydrogenase	0.0107	0.2554	0.6325
Leishmania major	4-coumarate:coa ligase-like protein	0.0022	0.0073	0.0233
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0107	0.2554	0.6325
Echinococcus multilocularis	transcription factor Dp 1	0.0074	0.1581	0.1581
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0134	0.3343	0.8335
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0274	0.7447	0.7428
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Trypanosoma brucei	DNA polymerase kappa, putative	0.0025	0.0153	0.0487
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7447	0.7318
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0073	0.0073
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0099	0.232	0.7362
Giardia lamblia	Fructose-bisphosphate aldolase	0.0274	0.7447	0.7318
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0073	0.0073
Mycobacterium ulcerans	DNA polymerase IV	0.0036	0.0482	0.1042
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0128	0.3152	0.3152
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0036	0.0482	0.1042
Brugia malayi	ImpB/MucB/SamB family protein	0.006	0.1182	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0073	0.0073
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0274	0.7447	0.7428
Trypanosoma brucei	trypanothione reductase	0.0047	0.0795	0.2524
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0128	0.3152	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0036	0.0482	0.1042
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7447	0.7318
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Mycobacterium tuberculosis	Probable reductase	0.0107	0.2554	0.6325
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0128	0.3152	0.3152
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0099	0.232	0.7362
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0134	0.3343	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0128	0.3152	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0036	0.0482	0.0482
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0036	0.0482	0.0482
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Trypanosoma brucei	DNA polymerase eta, putative	0.006	0.1182	0.375
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0099	0.232	0.7362
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0036	0.0482	0.0412
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0134	0.3343	0.8335
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Echinococcus multilocularis	leucine aminopeptidase protein	0.0099	0.232	0.232
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0482	0.153
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0107	0.2554	0.7588
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7447	0.7318
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0036	0.0482	0.0482
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0128	0.3152	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0128	0.3152	0.3101
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0119	0.2904	0.8657
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0156	0.3996	1
Trypanosoma brucei	unspecified product	0.0025	0.0153	0.0487
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.0795	0.1841
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7447	0.7318
Leishmania major	DNA polymerase eta, putative	0.0035	0.0451	0.1431
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Mycobacterium tuberculosis	Probable oxidoreductase	0.0119	0.2904	0.7215
Schistosoma mansoni	hypothetical protein	0.0125	0.3077	0.3077
Brugia malayi	ImpB/MucB/SamB family protein	0.0036	0.0482	0.0482
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0099	0.232	0.5728
Trypanosoma cruzi	DNA polymerase eta, putative	0.006	0.1182	0.375
Leishmania major	4-coumarate:coa ligase-like protein	0.0022	0.0073	0.0233
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0099	0.232	1
Schistosoma mansoni	DNA polymerase eta	0.006	0.1182	0.1182
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0099	0.232	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7447	0.7318
Schistosoma mansoni	glycogen phosphorylase	0.0156	0.3996	0.3996
Echinococcus granulosus	leucine aminopeptidase protein	0.0099	0.232	0.232
Brugia malayi	glutathione reductase	0.0047	0.0795	0.0795
Brugia malayi	Thioredoxin reductase	0.0047	0.0795	0.0795
Leishmania major	trypanothione reductase	0.0047	0.0795	0.2524
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.0795	0.2524
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7447	0.7318
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0156	0.3996	1
Echinococcus granulosus	transcription factor Dp 1	0.0074	0.1581	0.1581
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.0795	0.0795
Treponema pallidum	fructose-bisphosphate aldolase	0.0274	0.7447	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.0795	0.0795
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0482	0.153
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0119	0.2904	0.7215
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.0795	0.0795
Leishmania major	4-coumarate:coa ligase-like protein	0.0022	0.0073	0.0233
Trypanosoma brucei	unspecified product	0.0036	0.0482	0.153
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0128	0.3152	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0025	0.0153	0.0487
Trypanosoma brucei	RNA helicase, putative	0.0125	0.3077	0.9763
Toxoplasma gondii	thioredoxin reductase	0.0047	0.0795	0.1843
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0099	0.232	0.7362
Trypanosoma cruzi	DNA polymerase eta, putative	0.0035	0.0451	0.1431
Loa Loa (eye worm)	glutathione reductase	0.0047	0.0795	0.0795
Echinococcus multilocularis	dna polymerase eta	0.006	0.1182	0.1182
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0119	0.2904	0.7215
Entamoeba histolytica	glycogenphosphorylase, putative	0.0156	0.3996	0.3951
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0128	0.3152	0.3152
Leishmania major	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7447	0.7318
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0107	0.2554	0.6325
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0099	0.232	0.6872
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0036	0.0482	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0073	0.0073
Mycobacterium ulcerans	DNA polymerase IV	0.0036	0.0482	0.1042
Loa Loa (eye worm)	hypothetical protein	0.006	0.1182	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0073	0.0073
Echinococcus granulosus	dna polymerase kappa	0.0036	0.0482	0.0482
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0128	0.3152	0.3152
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Trypanosoma brucei	DNA polymerase kappa, putative	0.0025	0.0153	0.0487
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0036	0.0482	0.0482
Mycobacterium ulcerans	leucyl aminopeptidase	0.0099	0.232	0.5728
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0128	0.3152	0.3152
Entamoeba histolytica	glycogen phosphorylase, putative	0.0156	0.3996	0.3951
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.0482	0.153
Leishmania major	DNA polymerase eta, putative	0.006	0.1182	0.375
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0036	0.0482	0.153
Trypanosoma brucei	unspecified product	0.0025	0.0153	0.0487
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0073	0.0073
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0099	0.232	0.5
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0099	0.232	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 33 uM	Cytotoxicity against human NCI-H630 cells after 72 hrs by MTT assay	ChEMBL.	21778063
IC50 (binding)	= 13 uM	Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr	ChEMBL.	21778063
IC50 (binding)	> 100 uM	Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr	ChEMBL.	21778063

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: CHEMBL1813507

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 1079021