TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 357.268 | Formula: C17H9F2N3O4
H donors: 2 H acceptors: 6 LogP: 2.27 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cc(cc(c1)F)CN1C(=O)c2c(C1=O)c(O)c1c(c2O)nccn1
InChi: 1S/C17H9F2N3O4/c18-8-3-7(4-9(19)5-8)6-22-16(25)10-11(17(22)26)15(24)13-12(14(10)23)20-1-2-21-13/h1-5,23-24H,6H2
InChiKey: JBSJPTBIICCQGX-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	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
Trypanosoma brucei	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 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

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0324	0.2722	0.2722
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Echinococcus granulosus	cathepsin b	0.0671	1	1
Echinococcus multilocularis	cathepsin b	0.0671	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0263	0.1458	0.1458
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Giardia lamblia	Cathepsin B precursor	0.0263	0.1458	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0324	0.2722	0.2722
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0324	0.2722	1
Onchocerca volvulus	Cathepsin L homolog	0.0324	0.2722	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0211	0.0355	0.0355
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Brugia malayi	Cathepsin L-like precursor	0.0211	0.0355	0.0355
Onchocerca volvulus		0.0324	0.2722	1
Leishmania major	cathepsin L-like protease	0.0324	0.2722	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0324	0.2722	0.2722
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0211	0.0355	0.1304
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Loa Loa (eye worm)	fibroinase	0.0324	0.2722	0.2454
Leishmania major	cathepsin L-like protease	0.0324	0.2722	1
Echinococcus multilocularis	cathepsin b	0.0671	1	1
Leishmania major	cathepsin L-like protease	0.0324	0.2722	1
Echinococcus multilocularis	cysteine protease	0.0324	0.2722	0.2722
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Brugia malayi	Cathepsin L-like precursor	0.0324	0.2722	0.2722
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0324	0.2722	0.2722
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Loa Loa (eye worm)	hypothetical protein	0.0324	0.2722	0.2454
Echinococcus granulosus	cathepsin l1	0.0211	0.0355	0.0355
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0324	0.2722	0.2454
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0324	0.2722	1
Giardia lamblia	Cathepsin B precursor	0.0263	0.1458	0.5
Loa Loa (eye worm)	cysteine protease	0.0324	0.2722	0.2454
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0263	0.1458	0.5354
Entamoeba histolytica	cysteine proteinase, putative	0.0324	0.2722	1
Brugia malayi	Cathepsin L-like precursor	0.0211	0.0355	0.0355
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0211	0.0355	0.1304
Onchocerca volvulus	Cathepsin L homolog	0.0324	0.2722	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0324	0.2722	0.2722
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Plasmodium vivax	vivapain-2	0.0324	0.2722	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0324	0.2722	0.2722
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0211	0.0355	0.0355
Onchocerca volvulus		0.0324	0.2722	1
Onchocerca volvulus	Cathepsin F homolog	0.0324	0.2722	1
Leishmania major	cathepsin L-like protease	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Entamoeba histolytica	cysteine proteinase, putative	0.0211	0.0355	0.1304
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Brugia malayi	Cathepsin L-like precursor	0.0324	0.2722	0.2722
Echinococcus granulosus	cathepsin b	0.0671	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0211	0.0355	0.0355
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0671	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0671	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Onchocerca volvulus		0.0324	0.2722	1
Echinococcus granulosus	cathepsin l1	0.0324	0.2722	0.2722
Plasmodium vivax	vivapain-2	0.0324	0.2722	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0324	0.2722	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0671	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Entamoeba histolytica	cysteine protease, putative	0.0324	0.2722	1
Entamoeba histolytica	cysteine proteinase, putative	0.0324	0.2722	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0324	0.2722	0.2722
Onchocerca volvulus		0.0324	0.2722	1
Leishmania major	cathepsin L-like protease	0.0324	0.2722	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Onchocerca volvulus		0.0324	0.2722	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0324	0.2722	0.2454
Brugia malayi	Cathepsin L-like precursor	0.0324	0.2722	0.2722
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0263	0.1458	0.5354
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Brugia malayi	cathepsin L-like precursor	0.0211	0.0355	0.0355
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0324	0.2722	1
Toxoplasma gondii	cathepsin CPL	0.0324	0.2722	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0324	0.2722	0.2722
Leishmania major	cathepsin L-like protease	0.0324	0.2722	1
Giardia lamblia	Cathepsin B precursor	0.0263	0.1458	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Brugia malayi	Cathepsin L-like precursor	0.0324	0.2722	0.2722
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0671	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0263	0.1458	0.1458
Echinococcus multilocularis	cathepsin L cysteine protease	0.0324	0.2722	0.2722
Brugia malayi	Cathepsin L-like precursor	0.0324	0.2722	0.2722
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0671	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0324	0.2722	1
Loa Loa (eye worm)	ctsf protein	0.0324	0.2722	0.2454
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0324	0.2722	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0324	0.2722	0.2722
Schistosoma mansoni	cathepsin F (C01 family)	0.0324	0.2722	0.2722
Brugia malayi	Papain family cysteine protease containing protein	0.0324	0.2722	0.2722
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Onchocerca volvulus		0.0324	0.2722	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0324	0.2722	1
Brugia malayi	Cathepsin L-like precursor	0.0324	0.2722	0.2722
Trypanosoma cruzi	cysteine peptidase, putative	0.0324	0.2722	0.2722
Leishmania major	cathepsin L-like protease	0.0324	0.2722	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0324	0.2722	0.2722
Echinococcus multilocularis	cysteine protease	0.0324	0.2722	0.2722
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0324	0.2722	1
Loa Loa (eye worm)	hypothetical protein	0.0671	1	1
Loa Loa (eye worm)	cathepsin B	0.0263	0.1458	0.1143
Onchocerca volvulus		0.0324	0.2722	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0324	0.2722	1
Leishmania major	cathepsin L-like protease	0.0324	0.2722	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -6.43	Log of inhibitory concentration against human immunodeficiency virus type 1 integrase	ChEMBL.	15771437
Log EC50 (functional)	= 4.78	Log of effective concentration against human immunodeficiency virus type 1 using cell-based replication assay in MT-4 cells	ChEMBL.	15771437
Log IC50 (binding)	= 6.43	Log of inhibitory concentration against human immunodeficiency virus type 1 integrase	ChEMBL.	15771437
pCC50 (functional)	< 4.49	Log of cytotoxic concentration against human immunodeficiency virus type 1 using cell-based replication assay in MT-4 cells	ChEMBL.	15771437

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: CHEMBL362252

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 310859