TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.466 | Formula: C23H24FN5O5
H donors: 2 H acceptors: 5 LogP: 1.87 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)CNC(=O)c1nc2c(cccn2c(=O)c1O)N(C(=O)C(=O)N(C)C)C(C)C
InChi: 1S/C23H24FN5O5/c1-13(2)29(23(34)22(33)27(3)4)16-6-5-11-28-19(16)26-17(18(30)21(28)32)20(31)25-12-14-7-9-15(24)10-8-14/h5-11,13,30H,12H2,1-4H3,(H,25,31)
InChiKey: RFIKVEPXYXLFRO-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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
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
Brugia malayi	MH2 domain containing protein	0.0124	0.9632	1
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.1737	0.1194
Brugia malayi	hypothetical protein	0.0076	0.515	0.4323
Mycobacterium ulcerans	DNA polymerase IV	0.0127	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.4746	0.4401
Loa Loa (eye worm)	heterochromatin protein 1	0.0072	0.4746	0.44
Trypanosoma brucei	DNA polymerase kappa, putative	0.0063	0.389	0.389
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0071	0.4669	0.478
Leishmania major	DNA polymerase kappa, putative	0.0085	0.5992	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.9632	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0063	0.389	0.389
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0072	0.4715	0.352
Trypanosoma brucei	DNA polymerase eta, putative	0.0071	0.4669	0.4669
Schistosoma mansoni	hypothetical protein	0.0125	0.9767	1
Brugia malayi	polk-prov protein	0.0078	0.5331	0.4552
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.4715	0.4715
Plasmodium falciparum	flap endonuclease 1	0.0055	0.3119	1
Brugia malayi	Heterochromatin protein 1	0.0072	0.4746	0.3811
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0071	0.4669	0.478
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.515	0.4053
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0072	0.4715	0.352
Mycobacterium ulcerans	DNA polymerase IV	0.0127	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0127	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.2028	1
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0036	0.1323	0.424
Trypanosoma brucei	unspecified product	0.0049	0.2568	0.2568
Echinococcus granulosus	chromobox protein 1	0.0072	0.4746	0.3558
Echinococcus multilocularis	chromobox protein 1	0.0072	0.4746	0.3558
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1
Echinococcus multilocularis	chromobox protein 1	0.0072	0.4746	0.3558
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0127	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.1737	0.0951
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0078	0.5331	0.5331
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0072	0.4715	0.4828
Trypanosoma brucei	DNA polymerase IV, putative	0.0114	0.8677	0.8677
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0055	0.3119	0.3119
Echinococcus granulosus	flap endonuclease 1	0.0055	0.3119	0.1563
Loa Loa (eye worm)	hypothetical protein	0.0078	0.5331	0.507
Trypanosoma brucei	DNA polymerase IV, putative	0.0127	1	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0085	0.5992	1
Echinococcus granulosus	dna polymerase eta	0.0071	0.4669	0.3464
Echinococcus multilocularis	dna polymerase kappa	0.0127	1	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0072	0.4715	0.787
Trichomonas vaginalis	flap endonuclease-1, putative	0.0055	0.3119	0.2667
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.1737	0.7399
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.515	0.4053
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0072	0.4715	0.3773
Schistosoma mansoni	chromobox protein	0.0072	0.4746	0.4859
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1
Entamoeba histolytica	hypothetical protein	0.0076	0.515	1
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.4746	0.4401
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0127	1	1
Echinococcus granulosus	chromobox protein 1	0.0072	0.4746	0.3558
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0072	0.4715	0.7861
Loa Loa (eye worm)	hypothetical protein	0.0071	0.4669	0.4312
Entamoeba histolytica	hypothetical protein	0.0076	0.515	1
Schistosoma mansoni	DNA polymerase eta	0.0071	0.4669	0.478
Trypanosoma brucei	DNA polymerase kappa, putative	0.0078	0.5331	0.5331
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0055	0.3119	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0127	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.515	0.5272
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.2028	0.1505
Echinococcus multilocularis	dna polymerase eta	0.0071	0.4669	0.3464
Schistosoma mansoni	flap endonuclease-1	0.005	0.2618	0.268
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0085	0.5992	1
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0055	0.3119	0.3119
Brugia malayi	ImpB/MucB/SamB family protein	0.0071	0.4669	0.3714
Trypanosoma brucei	DNA polymerase kappa, putative	0.0085	0.5992	0.5992
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0071	0.4669	0.3464
Loa Loa (eye worm)	flap endonuclease-1	0.0055	0.3119	0.2535
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.1737	0.1194
Echinococcus multilocularis	flap endonuclease 1	0.0055	0.3119	0.1563
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0127	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.9632	1
Schistosoma mansoni	chromobox protein	0.0072	0.4746	0.4859
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.4715	0.4715
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0071	0.4669	0.3464
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0072	0.4715	0.4365
Entamoeba histolytica	hypothetical protein	0.0076	0.515	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0071	0.4669	0.3714
Plasmodium vivax	flap endonuclease 1, putative	0.0055	0.3119	1
Trypanosoma brucei	unspecified product	0.0114	0.8677	0.8677
Trypanosoma cruzi	DNA polymerase eta, putative	0.0071	0.4669	0.4669
Trypanosoma brucei	RNA helicase, putative	0.0125	0.9767	0.9767
Schistosoma mansoni	hypothetical protein	0.0076	0.515	0.5272
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0071	0.4669	0.4312
Leishmania major	DNA polymerase eta, putative	0.0071	0.4669	0.7793
Entamoeba histolytica	hypothetical protein	0.0076	0.515	1
Trypanosoma brucei	unspecified product	0.0049	0.2568	0.2568
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0055	0.3119	0.5206
Trypanosoma brucei	DNA polymerase IV, putative	0.0127	1	1
Giardia lamblia	DINP protein human, muc B family	0.0085	0.5992	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0127	1	1
Giardia lamblia	Flap structure-specific endonuclease	0.0055	0.3119	0.5206
Brugia malayi	Flap endonuclease-1	0.0055	0.3119	0.1751
Trypanosoma brucei	DNA polymerase kappa, putative	0.0063	0.389	0.389
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.4715	0.4715
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0071	0.4669	0.7634
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.2028	0.1505
Trypanosoma brucei	DNA polymerase kappa, putative	0.0127	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 21 nM	Inhibition of HIV1 recombinant integrase strand transfer activity	ChEMBL.	19269170

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: CHEMBL494945

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 1003331